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Compile Data Set for Download or QSAR

Found 27 hits Enz. Inhib. hit(s) with all data for entry = 50044137   
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


(Homo sapiens (human))
BDBM50005583
PNG
(CHEMBL138668 | CHEMBL3234592)
Show SMILES O\N=C\c1nccc(CCCCCNc2c3CCCCc3nc3ccccc23)c1O
Show InChI InChI=1S/C24H28N4O2/c29-24-17(13-15-25-22(24)16-27-30)8-2-1-7-14-26-23-18-9-3-5-11-20(18)28-21-12-6-4-10-19(21)23/h3,5,9,11,13,15-16,29-30H,1-2,4,6-8,10,12,14H2,(H,26,28)/b27-16+
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n/an/a 77n/an/an/an/an/an/a



Universit£ de Strasbourg

Curated by ChEMBL


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


Eur J Med Chem 78: 455-67 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.044
BindingDB Entry DOI: 10.7270/Q2RJ4M0X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50005586
PNG
(CHEMBL138444 | CHEMBL3234593)
Show SMILES C(CCNc1c2CCCCc2nc2ccccc12)CCc1ccccn1
Show InChI InChI=1S/C23H27N3/c1(2-10-18-11-7-9-16-24-18)8-17-25-23-19-12-3-5-14-21(19)26-22-15-6-4-13-20(22)23/h3,5,7,9,11-12,14,16H,1-2,4,6,8,10,13,15,17H2,(H,25,26)
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n/an/a 150n/an/an/an/an/an/a



Universit£ de Strasbourg

Curated by ChEMBL


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


Eur J Med Chem 78: 455-67 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.044
BindingDB Entry DOI: 10.7270/Q2RJ4M0X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50005584
PNG
(CHEMBL138748 | CHEMBL3234589)
Show SMILES O\N=C\c1ncc(CCCCCNc2c3CCCCc3nc3ccccc23)cc1O
Show InChI InChI=1S/C24H28N4O2/c29-23-14-17(15-26-22(23)16-27-30)8-2-1-7-13-25-24-18-9-3-5-11-20(18)28-21-12-6-4-10-19(21)24/h3,5,9,11,14-16,29-30H,1-2,4,6-8,10,12-13H2,(H,25,28)/b27-16+
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n/an/a 163n/an/an/an/an/an/a



Universit£ de Strasbourg

Curated by ChEMBL


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


Eur J Med Chem 78: 455-67 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.044
BindingDB Entry DOI: 10.7270/Q2RJ4M0X
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 200n/an/an/an/an/an/a



Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE


Eur J Med Chem 78: 455-67 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.044
BindingDB Entry DOI: 10.7270/Q2RJ4M0X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50005563
PNG
(CHEMBL3234587 | CHEMBL434456)
Show SMILES O\N=C\c1nc(CCCCCNc2c3CCCCc3nc3ccccc23)ccc1O
Show InChI InChI=1S/C24H28N4O2/c29-23-14-13-17(27-22(23)16-26-30)8-2-1-7-15-25-24-18-9-3-5-11-20(18)28-21-12-6-4-10-19(21)24/h3,5,9,11,13-14,16,29-30H,1-2,4,6-8,10,12,15H2,(H,25,28)/b26-16+
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n/an/a 260n/an/an/an/an/an/a



Universit£ de Strasbourg

Curated by ChEMBL


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


Eur J Med Chem 78: 455-67 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.044
BindingDB Entry DOI: 10.7270/Q2RJ4M0X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50005581
PNG
(CHEMBL142140 | CHEMBL3234591)
Show SMILES N\C(=N/O)c1nc(CCCCCNc2c3CCCCc3nc3ccccc23)ccc1O
Show InChI InChI=1S/C24H29N5O2/c25-24(29-31)23-21(30)14-13-16(27-23)8-2-1-7-15-26-22-17-9-3-5-11-19(17)28-20-12-6-4-10-18(20)22/h3,5,9,11,13-14,30-31H,1-2,4,6-8,10,12,15H2,(H2,25,29)(H,26,28)
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n/an/a 260n/an/an/an/an/an/a



Universit£ de Strasbourg

Curated by ChEMBL


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


Eur J Med Chem 78: 455-67 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.044
BindingDB Entry DOI: 10.7270/Q2RJ4M0X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50005566
PNG
(CHEMBL139018 | CHEMBL3234588)
Show SMILES O\N=C\c1nc(CCCCNc2c3CCCCc3nc3ccccc23)ccc1O
Show InChI InChI=1S/C23H26N4O2/c28-22-13-12-16(26-21(22)15-25-29)7-5-6-14-24-23-17-8-1-3-10-19(17)27-20-11-4-2-9-18(20)23/h1,3,8,10,12-13,15,28-29H,2,4-7,9,11,14H2,(H,24,27)/b25-15+
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n/an/a 1.40E+3n/an/an/an/an/an/a



Universit£ de Strasbourg

Curated by ChEMBL


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


Eur J Med Chem 78: 455-67 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.044
BindingDB Entry DOI: 10.7270/Q2RJ4M0X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50005552
PNG
(CHEMBL141859 | CHEMBL3234594)
Show SMILES C(CCSc1c2CCCCc2nc2ccccc12)CCc1ccccn1
Show InChI InChI=1S/C23H26N2S/c1(2-10-18-11-7-8-16-24-18)9-17-26-23-19-12-3-5-14-21(19)25-22-15-6-4-13-20(22)23/h3,5,7-8,11-12,14,16H,1-2,4,6,9-10,13,15,17H2
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n/an/a 1.30E+5n/an/an/an/an/an/a



Universit£ de Strasbourg

Curated by ChEMBL


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


Eur J Med Chem 78: 455-67 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.044
BindingDB Entry DOI: 10.7270/Q2RJ4M0X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50005585
PNG
(CHEMBL138021 | CHEMBL3234590)
Show SMILES O\N=C\c1nc(CCCCCSc2c3CCCCc3nc3ccccc23)ccc1O
Show InChI InChI=1S/C24H27N3O2S/c28-23-14-13-17(26-22(23)16-25-29)8-2-1-7-15-30-24-18-9-3-5-11-20(18)27-21-12-6-4-10-19(21)24/h3,5,9,11,13-14,16,28-29H,1-2,4,6-8,10,12,15H2/b25-16+
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n/an/a 3.07E+5n/an/an/an/an/an/a



Universit£ de Strasbourg

Curated by ChEMBL


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


Eur J Med Chem 78: 455-67 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.044
BindingDB Entry DOI: 10.7270/Q2RJ4M0X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50005571
PNG
(CHEMBL139138 | CHEMBL2181429)
Show SMILES CS([O-])(=O)=O.CS([O-])(=O)=O.NC(=O)c1cc[n+](COC[n+]2ccc(\C=N\O)cc2\C=N\O)cc1
Show InChI InChI=1S/C15H15N5O4.2CH4O3S/c16-15(21)13-2-4-19(5-3-13)10-24-11-20-6-1-12(8-17-22)7-14(20)9-18-23;2*1-5(2,3)4/h1-9H,10-11H2,(H2-,16,21,22,23);2*1H3,(H,2,3,4)
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n/an/an/a 1.06E+5n/an/an/an/an/a



Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Reactivation of tabun-inhibited recombinant human AChE measured up to 10 mins by Ellman's method


Eur J Med Chem 78: 455-67 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.044
BindingDB Entry DOI: 10.7270/Q2RJ4M0X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50005579
PNG
(CHEMBL139148 | OBIDOXIME | Obidoxime)
Show SMILES O\N=C\c1cc[n+](COC[n+]2ccc(\C=N\O)cc2)cc1
Show InChI InChI=1S/C14H14N4O3/c19-15-9-13-1-5-17(6-2-13)11-21-12-18-7-3-14(4-8-18)10-16-20/h1-10H,11-12H2/p+2
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n/an/an/a 2.50E+5n/an/an/an/an/a



Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Reactivation of tabun-inhibited recombinant human AChE measured up to 10 mins by Ellman's method


Eur J Med Chem 78: 455-67 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.044
BindingDB Entry DOI: 10.7270/Q2RJ4M0X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Homo sapiens (human))
BDBM50041520
PNG
(1,3-PROPYLENE-BIS-N,N''-SYN-4-PYRIDINIUMALDOXIME |...)
Show SMILES O=NCc1cc[n+](CCC[n+]2ccc(CN=O)cc2)cc1
Show InChI InChI=1S/C15H18N4O2/c20-16-12-14-2-8-18(9-3-14)6-1-7-19-10-4-15(5-11-19)13-17-21/h2-5,8-11H,1,6-7,12-13H2/q+2
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n/an/an/a 1.45E+5n/an/an/an/an/a



Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Reactivation of tabun-inhibited recombinant human AChE measured up to 10 mins by Ellman's method


Eur J Med Chem 78: 455-67 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.044
BindingDB Entry DOI: 10.7270/Q2RJ4M0X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50005563
PNG
(CHEMBL3234587 | CHEMBL434456)
Show SMILES O\N=C\c1nc(CCCCCNc2c3CCCCc3nc3ccccc23)ccc1O
Show InChI InChI=1S/C24H28N4O2/c29-23-14-13-17(27-22(23)16-26-30)8-2-1-7-15-25-24-18-9-3-5-11-20(18)28-21-12-6-4-10-19(21)24/h3,5,9,11,13-14,16,29-30H,1-2,4,6-8,10,12,15H2,(H,25,28)/b26-16+
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n/an/an/a 1.10E+3n/an/an/an/an/a



Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Reactivation of paraoxon-inhibited recombinant human AChE measured up to 10 mins by Ellman's method


Eur J Med Chem 78: 455-67 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.044
BindingDB Entry DOI: 10.7270/Q2RJ4M0X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50005566
PNG
(CHEMBL139018 | CHEMBL3234588)
Show SMILES O\N=C\c1nc(CCCCNc2c3CCCCc3nc3ccccc23)ccc1O
Show InChI InChI=1S/C23H26N4O2/c28-22-13-12-16(26-21(22)15-25-29)7-5-6-14-24-23-17-8-1-3-10-19(17)27-20-11-4-2-9-18(20)23/h1,3,8,10,12-13,15,28-29H,2,4-7,9,11,14H2,(H,24,27)/b25-15+
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n/an/an/a 3.60E+3n/an/an/an/an/a



Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Reactivation of paraoxon-inhibited recombinant human AChE measured up to 10 mins by Ellman's method


Eur J Med Chem 78: 455-67 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.044
BindingDB Entry DOI: 10.7270/Q2RJ4M0X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50005571
PNG
(CHEMBL139138 | CHEMBL2181429)
Show SMILES CS([O-])(=O)=O.CS([O-])(=O)=O.NC(=O)c1cc[n+](COC[n+]2ccc(\C=N\O)cc2\C=N\O)cc1
Show InChI InChI=1S/C15H15N5O4.2CH4O3S/c16-15(21)13-2-4-19(5-3-13)10-24-11-20-6-1-12(8-17-22)7-14(20)9-18-23;2*1-5(2,3)4/h1-9H,10-11H2,(H2-,16,21,22,23);2*1H3,(H,2,3,4)
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n/an/an/a 2.10E+5n/an/an/an/an/a



Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Reactivation of paraoxon-inhibited recombinant human AChE measured up to 10 mins by Ellman's method


Eur J Med Chem 78: 455-67 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.044
BindingDB Entry DOI: 10.7270/Q2RJ4M0X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50005579
PNG
(CHEMBL139148 | OBIDOXIME | Obidoxime)
Show SMILES O\N=C\c1cc[n+](COC[n+]2ccc(\C=N\O)cc2)cc1
Show InChI InChI=1S/C14H14N4O3/c19-15-9-13-1-5-17(6-2-13)11-21-12-18-7-3-14(4-8-18)10-16-20/h1-10H,11-12H2/p+2
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n/an/an/a 3.22E+4n/an/an/an/an/a



Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Reactivation of paraoxon-inhibited recombinant human AChE measured up to 10 mins by Ellman's method


Eur J Med Chem 78: 455-67 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.044
BindingDB Entry DOI: 10.7270/Q2RJ4M0X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Homo sapiens (human))
BDBM50041520
PNG
(1,3-PROPYLENE-BIS-N,N''-SYN-4-PYRIDINIUMALDOXIME |...)
Show SMILES O=NCc1cc[n+](CCC[n+]2ccc(CN=O)cc2)cc1
Show InChI InChI=1S/C15H18N4O2/c20-16-12-14-2-8-18(9-3-14)6-1-7-19-10-4-15(5-11-19)13-17-21/h2-5,8-11H,1,6-7,12-13H2/q+2
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n/an/an/a 4.78E+4n/an/an/an/an/a



Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Reactivation of paraoxon-inhibited recombinant human AChE measured up to 10 mins by Ellman's method


Eur J Med Chem 78: 455-67 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.044
BindingDB Entry DOI: 10.7270/Q2RJ4M0X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50005566
PNG
(CHEMBL139018 | CHEMBL3234588)
Show SMILES O\N=C\c1nc(CCCCNc2c3CCCCc3nc3ccccc23)ccc1O
Show InChI InChI=1S/C23H26N4O2/c28-22-13-12-16(26-21(22)15-25-29)7-5-6-14-24-23-17-8-1-3-10-19(17)27-20-11-4-2-9-18(20)23/h1,3,8,10,12-13,15,28-29H,2,4-7,9,11,14H2,(H,24,27)/b25-15+
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n/an/an/a 7.10E+3n/an/an/an/an/a



Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Reactivation of tabun-inhibited recombinant human AChE measured up to 10 mins by Ellman's method


Eur J Med Chem 78: 455-67 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.044
BindingDB Entry DOI: 10.7270/Q2RJ4M0X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50005563
PNG
(CHEMBL3234587 | CHEMBL434456)
Show SMILES O\N=C\c1nc(CCCCCNc2c3CCCCc3nc3ccccc23)ccc1O
Show InChI InChI=1S/C24H28N4O2/c29-23-14-13-17(27-22(23)16-26-30)8-2-1-7-15-25-24-18-9-3-5-11-20(18)28-21-12-6-4-10-19(21)24/h3,5,9,11,13-14,16,29-30H,1-2,4,6-8,10,12,15H2,(H,25,28)/b26-16+
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n/an/an/a 3.00E+4n/an/an/an/an/a



Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Reactivation of tabun-inhibited recombinant human AChE measured up to 10 mins by Ellman's method


Eur J Med Chem 78: 455-67 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.044
BindingDB Entry DOI: 10.7270/Q2RJ4M0X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50005579
PNG
(CHEMBL139148 | OBIDOXIME | Obidoxime)
Show SMILES O\N=C\c1cc[n+](COC[n+]2ccc(\C=N\O)cc2)cc1
Show InChI InChI=1S/C14H14N4O3/c19-15-9-13-1-5-17(6-2-13)11-21-12-18-7-3-14(4-8-18)10-16-20/h1-10H,11-12H2/p+2
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n/an/an/a 5.40E+4n/an/an/an/an/a



Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Reactivation of methylphosphonothioate VX-inhibited recombinant human AChE measured up to 10 mins by Ellman's method


Eur J Med Chem 78: 455-67 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.044
BindingDB Entry DOI: 10.7270/Q2RJ4M0X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Homo sapiens (human))
BDBM50005571
PNG
(CHEMBL139138 | CHEMBL2181429)
Show SMILES CS([O-])(=O)=O.CS([O-])(=O)=O.NC(=O)c1cc[n+](COC[n+]2ccc(\C=N\O)cc2\C=N\O)cc1
Show InChI InChI=1S/C15H15N5O4.2CH4O3S/c16-15(21)13-2-4-19(5-3-13)10-24-11-20-6-1-12(8-17-22)7-14(20)9-18-23;2*1-5(2,3)4/h1-9H,10-11H2,(H2-,16,21,22,23);2*1H3,(H,2,3,4)
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n/an/an/a 7.80E+3n/an/an/an/an/a



Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Reactivation of methylphosphonothioate VX-inhibited recombinant human AChE measured up to 10 mins by Ellman's method


Eur J Med Chem 78: 455-67 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.044
BindingDB Entry DOI: 10.7270/Q2RJ4M0X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50005568
PNG
(CHEMBL141735 | CHEMBL3234584)
Show SMILES NC(=O)c1cc[n+](CCC[n+]2ccccc2\C=N\O)cc1
Show InChI InChI=1S/C15H16N4O2.2ClH/c16-15(20)13-5-10-18(11-6-13)7-3-9-19-8-2-1-4-14(19)12-17-21;;/h1-2,4-6,8,10-12H,3,7,9H2,(H-,16,20);2*1H
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n/an/an/a 5.00E+4n/an/an/an/an/a



Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Reactivation of methylphosphonothioate VX-inhibited recombinant human AChE measured up to 10 mins by Ellman's method


Eur J Med Chem 78: 455-67 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.044
BindingDB Entry DOI: 10.7270/Q2RJ4M0X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50011780
PNG
(2-[(E)-(hydroxyimino)methyl]-1-methylpyridinium ch...)
Show SMILES C[n+]1ccccc1CN=O
Show InChI InChI=1S/C7H9N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-5H,6H2,1H3/q+1
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n/an/an/a 2.15E+5n/an/an/an/an/a



Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Reactivation of methylphosphonothioate VX-inhibited recombinant human AChE measured up to 10 mins by Ellman's method


Eur J Med Chem 78: 455-67 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.044
BindingDB Entry DOI: 10.7270/Q2RJ4M0X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50005566
PNG
(CHEMBL139018 | CHEMBL3234588)
Show SMILES O\N=C\c1nc(CCCCNc2c3CCCCc3nc3ccccc23)ccc1O
Show InChI InChI=1S/C23H26N4O2/c28-22-13-12-16(26-21(22)15-25-29)7-5-6-14-24-23-17-8-1-3-10-19(17)27-20-11-4-2-9-18(20)23/h1,3,8,10,12-13,15,28-29H,2,4-7,9,11,14H2,(H,24,27)/b25-15+
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n/an/an/a 3.10E+4n/an/an/an/an/a



Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Reactivation of methylphosphonothioate VX-inhibited recombinant human AChE measured up to 10 mins by Ellman's method


Eur J Med Chem 78: 455-67 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.044
BindingDB Entry DOI: 10.7270/Q2RJ4M0X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50005563
PNG
(CHEMBL3234587 | CHEMBL434456)
Show SMILES O\N=C\c1nc(CCCCCNc2c3CCCCc3nc3ccccc23)ccc1O
Show InChI InChI=1S/C24H28N4O2/c29-23-14-13-17(27-22(23)16-26-30)8-2-1-7-15-25-24-18-9-3-5-11-20(18)28-21-12-6-4-10-19(21)24/h3,5,9,11,13-14,16,29-30H,1-2,4,6-8,10,12,15H2,(H,25,28)/b26-16+
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n/an/an/a 4.10E+4n/an/an/an/an/a



Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Reactivation of methylphosphonothioate VX-inhibited recombinant human AChE measured up to 10 mins by Ellman's method


Eur J Med Chem 78: 455-67 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.044
BindingDB Entry DOI: 10.7270/Q2RJ4M0X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50005562
PNG
(CHEMBL138290 | CHEMBL3234586)
Show SMILES CN(CCCNc1c2CCCCc2nc2ccccc12)Cc1ccnc(\C(N)=N\O)c1O
Show InChI InChI=1S/C24H30N6O2/c1-30(15-16-11-13-27-22(23(16)31)24(25)29-32)14-6-12-26-21-17-7-2-4-9-19(17)28-20-10-5-3-8-18(20)21/h2,4,7,9,11,13,31-32H,3,5-6,8,10,12,14-15H2,1H3,(H2,25,29)(H,26,28)
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n/an/an/a 3.00E+4n/an/an/an/an/a



Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Reactivation of methylphosphonothioate VX-inhibited recombinant human AChE measured up to 10 mins by Ellman's method


Eur J Med Chem 78: 455-67 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.044
BindingDB Entry DOI: 10.7270/Q2RJ4M0X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50005558
PNG
(CHEMBL138554 | CHEMBL3233028)
Show SMILES CN(CCNc1c2CCCCc2nc2ccccc12)Cc1ccnc(\C(N)=N\O)c1O
Show InChI InChI=1S/C23H28N6O2/c1-29(14-15-10-11-25-21(22(15)30)23(24)28-31)13-12-26-20-16-6-2-4-8-18(16)27-19-9-5-3-7-17(19)20/h2,4,6,8,10-11,30-31H,3,5,7,9,12-14H2,1H3,(H2,24,28)(H,26,27)
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n/an/an/a 1.50E+4n/an/an/an/an/a



Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Reactivation of methylphosphonothioate VX-inhibited recombinant human AChE measured up to 10 mins by Ellman's method


Eur J Med Chem 78: 455-67 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.044
BindingDB Entry DOI: 10.7270/Q2RJ4M0X
More data for this
Ligand-Target Pair