BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 132 hits of kd data for polymerid = 3619   
Target
(Institution)
LigandTarget
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))
BDBM50022772
PNG
(CHEMBL1025 | Diisopropoxyphosphoryl fluoride | Dii...)
Show SMILES CC(C)OP(F)(=O)OC(C)C
Show InChI InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
PC cid
PC sid
UniChem

Patents

AffyNet 
DrugBank
Article
PubMed
n/an/an/a 13n/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Binding affinity to human AChE


J Med Chem 51: 3154-70 (2008)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50044549
PNG
(CHEMBL3314093)
Show SMILES COc1cc2CCN(CCCCCCc3cnnn3CCNc3c4CCCCc4nc4ccccc34)[C@H](c3ccccc3)c2cc1OC
Show InChI InChI=1/C40H48N6O2/c1-47-37-26-30-21-24-45(40(29-14-6-5-7-15-29)34(30)27-38(37)48-2)23-13-4-3-8-16-31-28-42-44-46(31)25-22-41-39-32-17-9-11-19-35(32)43-36-20-12-10-18-33(36)39/h5-7,9,11,14-15,17,19,26-28,40H,3-4,8,10,12-13,16,18,20-25H2,1-2H3,(H,41,43)/t40-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/an/a 33n/an/an/an/an/a



Institut de Chimie des Substances Naturelles

Curated by ChEMBL


Assay Description
Binding affinity to acetylcholine esterase (unknown origin)


Bioorg Med Chem 22: 4474-89 (2014)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50044548
PNG
(CHEMBL3314092)
Show SMILES COc1cc2CCN(CCCCCCc3cnnn3CCNc3c4CCCCc4nc4ccccc34)[C@@H](c3ccccc3)c2cc1OC
Show InChI InChI=1/C40H48N6O2/c1-47-37-26-30-21-24-45(40(29-14-6-5-7-15-29)34(30)27-38(37)48-2)23-13-4-3-8-16-31-28-42-44-46(31)25-22-41-39-32-17-9-11-19-35(32)43-36-20-12-10-18-33(36)39/h5-7,9,11,14-15,17,19,26-28,40H,3-4,8,10,12-13,16,18,20-25H2,1-2H3,(H,41,43)/t40-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/an/a 36n/an/an/an/an/a



Institut de Chimie des Substances Naturelles

Curated by ChEMBL


Assay Description
Binding affinity to acetylcholine esterase (unknown origin)


Bioorg Med Chem 22: 4474-89 (2014)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50149201
PNG
(3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYD...)
Show SMILES Nc1ccc2c(c1)c(-c1ccccc1)n(CCCCCCc1cnnn1CCNc1c3CCCCc3nc3ccccc13)c1cc(=[NH2+])ccc21
Show InChI InChI=1S/C42H44N8/c43-30-19-21-33-34-22-20-31(44)27-40(34)49(42(37(33)26-30)29-12-4-3-5-13-29)24-11-2-1-6-14-32-28-46-48-50(32)25-23-45-41-35-15-7-9-17-38(35)47-39-18-10-8-16-36(39)41/h3-5,7,9,12-13,15,17,19-22,26-28,44H,1-2,6,8,10-11,14,16,18,23-25,43H2,(H,45,47)/p+1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
PDB
Article
PubMed
n/an/an/a 77n/an/an/an/an/a



Institut de Chimie des Substances Naturelles

Curated by ChEMBL


Assay Description
Binding affinity to acetylcholine esterase (unknown origin)


Bioorg Med Chem 22: 4474-89 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
Article
PubMed
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)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50187216
PNG
(CHEMBL3827575)
Show SMILES [Br-].[Br-].NC(=O)c1cc[n+](CC[n+]2cccc(NC(=O)\C=N/O)c2)cc1
Show InChI InChI=1S/C15H15N5O3.2BrH/c16-15(22)12-3-6-19(7-4-12)8-9-20-5-1-2-13(11-20)18-14(21)10-17-23;;/h1-7,10-11H,8-9H2,(H2-2,16,18,21,22,23);2*1H
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
PubMed
n/an/an/a 2.31E+3n/an/an/an/an/a



Defence Research& Development Establishment

Curated by ChEMBL


Assay Description
Binding affinity to sarin-inhibited hemoglobin free erythrocyte ghost human AChE using acetylcholine iodide as substrate measured for 1 hr by spectro...


Bioorg Med Chem 24: 4171-4176 (2016)

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+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
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)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM91726
PNG
(Carbacylamidophosphate, 2b)
Show SMILES Brc1ccc(cc1)C(=O)NP(=O)(N1CCOCC1)N1CCOCC1
Show InChI InChI=1S/C15H21BrN3O4P/c16-14-3-1-13(2-4-14)15(20)17-24(21,18-5-9-22-10-6-18)19-7-11-23-12-8-19/h1-4H,5-12H2,(H,17,20,21)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 6.20E+5 3.82E+3n/an/an/a7.437



Tarbiat Modares University



Assay Description
In-vitro and vivo using AChE and BuChE enzyme.


J Enzyme Inhib Med Chem 24: 566-76 (2009)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50024963
PNG
(C-434 | TMB-4 | TRIMEDOXIME BROMIDE | Trimedoxime ...)
Show SMILES [Br-].[Br-].O\N=C\c1cc[n+](CCC[n+]2ccc(\C=N\O)cc2)cc1
Show InChI InChI=1S/C15H16N4O2.2BrH/c20-16-12-14-2-8-18(9-3-14)6-1-7-19-10-4-15(5-11-19)13-17-21;;/h2-5,8-13H,1,6-7H2;2*1H
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/an/a 5.30E+3n/an/an/an/an/a



Pt. Ravishankar Shukla University

Curated by ChEMBL


Assay Description
Binding affinity to paraoxon-inhibited AChE (unknown origin)


Bioorg Med Chem Lett 24: 4743-8 (2014)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50187215
PNG
(CHEMBL3828381)
Show SMILES [Br-].[Br-].NC(=O)c1cc[n+](CCC[n+]2cccc(NC(=O)\C=N/O)c2)cc1
Show InChI InChI=1S/C16H17N5O3.2BrH/c17-16(23)13-4-9-20(10-5-13)7-2-8-21-6-1-3-14(12-21)19-15(22)11-18-24;;/h1,3-6,9-12H,2,7-8H2,(H2-2,17,19,22,23,24);2*1H
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
PubMed
n/an/an/a 6.54E+3n/an/an/an/an/a



Defence Research& Development Establishment

Curated by ChEMBL


Assay Description
Binding affinity to sarin-inhibited hemoglobin free erythrocyte ghost human AChE using acetylcholine iodide as substrate measured for 1 hr by spectro...


Bioorg Med Chem 24: 4171-4176 (2016)

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+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
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)

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)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
Article
PubMed
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)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50013120
PNG
(CHEMBL3261992)
Show SMILES [Br-].[Br-].O\N=C\C(=O)Nc1ccc[n+](Cc2ccc(C[n+]3cccc(NC(=O)\C=N\O)c3)cc2)c1
Show InChI InChI=1S/C22H20N6O4.2BrH/c29-21(11-23-31)25-19-3-1-9-27(15-19)13-17-5-7-18(8-6-17)14-28-10-2-4-20(16-28)26-22(30)12-24-32;;/h1-12,15-16H,13-14H2,(H2-2,25,26,29,30,31,32);2*1H
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
Article
PubMed
n/an/an/a 8.55E+3n/an/an/an/an/a



Defence Research & Development Establishment (DRDE)

Curated by ChEMBL


Assay Description
Binding affinity to sarin-inhibited hemoglobin free human erythrocyte ghost acetylcholinesterase using acetylthiocholineiodide as substrate measured ...


Bioorg Med Chem 22: 2684-91 (2014)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50024960
PNG
(CHEMBL3335073)
Show SMILES [Br-].C[n+]1ccccc1\C=N\O
Show InChI InChI=1S/C7H8N2O.BrH/c1-9-5-3-2-4-7(9)6-8-10;/h2-6H,1H3;1H
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
AffyNet 
Article
PubMed
n/an/an/a 8.81E+3n/an/an/an/an/a



Pt. Ravishankar Shukla University

Curated by ChEMBL


Assay Description
Binding affinity to paraoxon-inhibited AChE (unknown origin)


Bioorg Med Chem Lett 24: 4743-8 (2014)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50187214
PNG
(CHEMBL3828385)
Show SMILES [Br-].[Br-].NC(=O)c1cc[n+](CCCC[n+]2cccc(NC(=O)\C=N/O)c2)cc1
Show InChI InChI=1S/C17H19N5O3.2BrH/c18-17(24)14-5-10-21(11-6-14)7-1-2-8-22-9-3-4-15(13-22)20-16(23)12-19-25;;/h3-6,9-13H,1-2,7-8H2,(H2-2,18,20,23,24,25);2*1H
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
PubMed
n/an/an/a 1.23E+4n/an/an/an/an/a



Defence Research& Development Establishment

Curated by ChEMBL


Assay Description
Binding affinity to VX-inhibited hemoglobin free erythrocyte ghost human AChE using acetylcholine iodide as substrate measured for 1 hr by spectropho...


Bioorg Med Chem 24: 4171-4176 (2016)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50108600
PNG
(CHEMBL3597946)
Show SMILES [Cl-].CCOC(=O)Cc1csc(NC(=O)C[n+]2ccc(\C=N\O)cc2)n1
Show InChI InChI=1S/C15H16N4O4S.ClH/c1-2-23-14(21)7-12-10-24-15(17-12)18-13(20)9-19-5-3-11(4-6-19)8-16-22;/h3-6,8,10H,2,7,9H2,1H3,(H,17,18,20);1H
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
PubMed
n/an/an/a 1.29E+4n/an/an/an/an/a



Defence Research & Development Establishment (DRDE)

Curated by ChEMBL


Assay Description
Reactivation of VX-inhibited human acetylcholinesterase assessed as dissociation constant incubated for 60 mins using ATChI substrate by DTNB dye bas...


Bioorg Med Chem 23: 4899-910 (2015)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50035854
PNG
(CHEMBL3360487)
Show SMILES COc1cc2CCN(CCCCCCn3ccnc3\C=N\O)C(c3ccccc3)c2cc1OC
Show InChI InChI=1/C27H34N4O3/c1-33-24-18-22-12-16-31(15-9-4-3-8-14-30-17-13-28-26(30)20-29-32)27(21-10-6-5-7-11-21)23(22)19-25(24)34-2/h5-7,10-11,13,17-20,27,32H,3-4,8-9,12,14-16H2,1-2H3/b29-20+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/an/a 1.40E+4n/an/an/an/an/a



Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Reactivation of tabun-inhibited human acetylcholinesterase assessed as dissociation constant


Bioorg Med Chem Lett 24: 5743-8 (2014)

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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
PDB
PubMed
n/an/an/a 1.44E+4n/an/an/an/an/a



Defence Research & Development Establishment (DRDE)

Curated by ChEMBL


Assay Description
Reactivation of VX-inhibited human acetylcholinesterase assessed as dissociation constant incubated for 60 mins using ATChI substrate by DTNB dye bas...


Bioorg Med Chem 23: 4899-910 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Homo sapiens (human))
BDBM50108574
PNG
(CHEMBL3597948)
Show SMILES [Cl-].CCOC(=O)c1csc(NC(=O)C[n+]2ccc(\C=N\O)cc2)n1
Show InChI InChI=1S/C14H14N4O4S.ClH/c1-2-22-13(20)11-9-23-14(16-11)17-12(19)8-18-5-3-10(4-6-18)7-15-21;/h3-7,9H,2,8H2,1H3,(H,16,17,19);1H
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
MMDB
PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
PubMed
n/an/an/a 1.47E+4n/an/an/an/an/a



Defence Research & Development Establishment (DRDE)

Curated by ChEMBL


Assay Description
Reactivation of O-ethylsarin-inhibited human acetylcholinesterase assessed as dissociation constant incubated for 60 mins using ATChI substrate by DT...


Bioorg Med Chem 23: 4899-910 (2015)

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)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
Article
PubMed
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)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50108607
PNG
(CHEMBL3597939)
Show SMILES [Cl-].O\N=C\c1cc[n+](CC(=O)Nc2nccs2)cc1
Show InChI InChI=1S/C11H10N4O2S.ClH/c16-10(14-11-12-3-6-18-11)8-15-4-1-9(2-5-15)7-13-17;/h1-7H,8H2,(H,12,14,16);1H
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
AffyNet 
PubMed
n/an/an/a 1.54E+4n/an/an/an/an/a



Defence Research & Development Establishment (DRDE)

Curated by ChEMBL


Assay Description
Reactivation of VX-inhibited human acetylcholinesterase assessed as dissociation constant incubated for 60 mins using ATChI substrate by DTNB dye bas...


Bioorg Med Chem 23: 4899-910 (2015)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50013122
PNG
(CHEMBL3261988)
Show SMILES [Br-].[Br-].O\N=C/C(=O)Nc1ccc[n+](CCCCCC[n+]2cccc(NC(=O)\C=N/O)c2)c1
Show InChI InChI=1S/C20H24N6O4.2BrH/c27-19(13-21-29)23-17-7-5-11-25(15-17)9-3-1-2-4-10-26-12-6-8-18(16-26)24-20(28)14-22-30;;/h5-8,11-16H,1-4,9-10H2,(H2-2,23,24,27,28,29,30);2*1H
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/an/a 1.69E+4n/an/an/an/an/a



Defence Research & Development Establishment (DRDE)

Curated by ChEMBL


Assay Description
Binding affinity to VX-inhibited hemoglobin free human erythrocyte ghost acetylcholinesterase using acetylthiocholineiodide as substrate measured up ...


Bioorg Med Chem 22: 2684-91 (2014)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50108574
PNG
(CHEMBL3597948)
Show SMILES [Cl-].CCOC(=O)c1csc(NC(=O)C[n+]2ccc(\C=N\O)cc2)n1
Show InChI InChI=1S/C14H14N4O4S.ClH/c1-2-22-13(20)11-9-23-14(16-11)17-12(19)8-18-5-3-10(4-6-18)7-15-21;/h3-7,9H,2,8H2,1H3,(H,16,17,19);1H
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
MMDB
PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
PubMed
n/an/an/a 1.70E+4n/an/an/an/an/a



Defence Research & Development Establishment (DRDE)

Curated by ChEMBL


Assay Description
Reactivation of VX-inhibited human acetylcholinesterase assessed as dissociation constant incubated for 60 mins using ATChI substrate by DTNB dye bas...


Bioorg Med Chem 23: 4899-910 (2015)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50013120
PNG
(CHEMBL3261992)
Show SMILES [Br-].[Br-].O\N=C\C(=O)Nc1ccc[n+](Cc2ccc(C[n+]3cccc(NC(=O)\C=N\O)c3)cc2)c1
Show InChI InChI=1S/C22H20N6O4.2BrH/c29-21(11-23-31)25-19-3-1-9-27(15-19)13-17-5-7-18(8-6-17)14-28-10-2-4-20(16-28)26-22(30)12-24-32;;/h1-12,15-16H,13-14H2,(H2-2,25,26,29,30,31,32);2*1H
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
Article
PubMed
n/an/an/a 1.75E+4n/an/an/an/an/a



Defence Research & Development Establishment (DRDE)

Curated by ChEMBL


Assay Description
Binding affinity to VX-inhibited hemoglobin free human erythrocyte ghost acetylcholinesterase using acetylthiocholineiodide as substrate measured up ...


Bioorg Med Chem 22: 2684-91 (2014)

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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
PubMed
n/an/an/a 1.78E+4n/an/an/an/an/a



Defence Research & Development Establishment (DRDE)

Curated by ChEMBL


Assay Description
Reactivation of VX-inhibited human acetylcholinesterase assessed as dissociation constant incubated for 60 mins using ATChI substrate by DTNB dye bas...


Bioorg Med Chem 23: 4899-910 (2015)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50399977
PNG
(CHEMBL2181432)
Show SMILES COc1cc2CCN(CCCCCc3ccc(O)c(CN=O)n3)C(c3ccccc3)c2cc1OC
Show InChI InChI=1S/C28H33N3O4/c1-34-26-17-21-14-16-31(28(20-9-5-3-6-10-20)23(21)18-27(26)35-2)15-8-4-7-11-22-12-13-25(32)24(30-22)19-29-33/h3,5-6,9-10,12-13,17-18,28,32H,4,7-8,11,14-16,19H2,1-2H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/an/a 1.80E+4n/an/an/an/an/a



Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Reactivation of tabun-inhibited human acetylcholinesterase assessed as dissociation constant


Bioorg Med Chem Lett 24: 5743-8 (2014)

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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
PDB
PubMed
n/an/an/a 1.95E+4n/an/an/an/an/a



Defence Research & Development Establishment (DRDE)

Curated by ChEMBL


Assay Description
Reactivation of sarin-inhibited human acetylcholinesterase assessed as dissociation constant incubated for 60 mins using ATChI substrate by DTNB dye ...


Bioorg Med Chem 23: 4899-910 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Homo sapiens (human))
BDBM50013133
PNG
(CHEMBL3261987)
Show SMILES [Br-].[Br-].O\N=C/C(=O)Nc1ccc[n+](CCCCC[n+]2cccc(NC(=O)\C=N/O)c2)c1
Show InChI InChI=1S/C19H22N6O4.2BrH/c26-18(12-20-28)22-16-6-4-10-24(14-16)8-2-1-3-9-25-11-5-7-17(15-25)23-19(27)13-21-29;;/h4-7,10-15H,1-3,8-9H2,(H2-2,22,23,26,27,28,29);2*1H
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/an/a 1.97E+4n/an/an/an/an/a



Defence Research & Development Establishment (DRDE)

Curated by ChEMBL


Assay Description
Binding affinity to VX-inhibited hemoglobin free human erythrocyte ghost acetylcholinesterase using acetylthiocholineiodide as substrate measured up ...


Bioorg Med Chem 22: 2684-91 (2014)

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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
PDB
PubMed
n/an/an/a 2.02E+4n/an/an/an/an/a



Defence Research & Development Establishment (DRDE)

Curated by ChEMBL


Assay Description
Reactivation of O-ethylsarin-inhibited human acetylcholinesterase assessed as dissociation constant incubated for 60 mins using ATChI substrate by DT...


Bioorg Med Chem 23: 4899-910 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Homo sapiens (human))
BDBM50013126
PNG
(CHEMBL3261990)
Show SMILES [Br-].[Br-].O\N=C\C(=O)Nc1ccc[n+](Cc2ccccc2C[n+]2cccc(NC(=O)\C=N\O)c2)c1
Show InChI InChI=1S/C22H20N6O4.2BrH/c29-21(11-23-31)25-19-7-3-9-27(15-19)13-17-5-1-2-6-18(17)14-28-10-4-8-20(16-28)26-22(30)12-24-32;;/h1-12,15-16H,13-14H2,(H2-2,25,26,29,30,31,32);2*1H
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/an/a 2.08E+4n/an/an/an/an/a



Defence Research & Development Establishment (DRDE)

Curated by ChEMBL


Assay Description
Binding affinity to sarin-inhibited hemoglobin free human erythrocyte ghost acetylcholinesterase using acetylthiocholineiodide as substrate measured ...


Bioorg Med Chem 22: 2684-91 (2014)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50108604
PNG
(CHEMBL3597941)
Show SMILES [Cl-].O\N=C\c1cc[n+](CC(=O)Nc2nc(cs2)-c2ccccc2)cc1
Show InChI InChI=1S/C17H14N4O2S.ClH/c22-16(11-21-8-6-13(7-9-21)10-18-23)20-17-19-15(12-24-17)14-4-2-1-3-5-14;/h1-10,12H,11H2,(H,19,20,22);1H
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
PubMed
n/an/an/a 2.14E+4n/an/an/an/an/a



Defence Research & Development Establishment (DRDE)

Curated by ChEMBL


Assay Description
Reactivation of VX-inhibited human acetylcholinesterase assessed as dissociation constant incubated for 60 mins using ATChI substrate by DTNB dye bas...


Bioorg Med Chem 23: 4899-910 (2015)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50333779
PNG
(1,3-Bis(4-(Hydroxyimino-methyl)-pyridinium)-2-oxap...)
Show SMILES O=NCc1cc[n+](COC[n+]2ccc(CN=O)cc2)cc1
Show InChI InChI=1S/C14H16N4O3/c19-15-9-13-1-5-17(6-2-13)11-21-12-18-7-3-14(4-8-18)10-16-20/h1-8H,9-12H2/q+2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
AffyNet 
Article
PubMed
n/an/an/a 2.15E+4n/an/an/an/an/a



Defence Research & Development Establishment (DRDE)

Curated by ChEMBL


Assay Description
Binding affinity to sarin-inhibited hemoglobin free human erythrocyte ghost acetylcholinesterase using acetylthiocholineiodide as substrate measured ...


Bioorg Med Chem 22: 2684-91 (2014)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50333779
PNG
(1,3-Bis(4-(Hydroxyimino-methyl)-pyridinium)-2-oxap...)
Show SMILES O=NCc1cc[n+](COC[n+]2ccc(CN=O)cc2)cc1
Show InChI InChI=1S/C14H16N4O3/c19-15-9-13-1-5-17(6-2-13)11-21-12-18-7-3-14(4-8-18)10-16-20/h1-8H,9-12H2/q+2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
AffyNet 
PubMed
n/an/an/a 2.15E+4n/an/an/an/an/a



Defence Research& Development Establishment

Curated by ChEMBL


Assay Description
Binding affinity to sarin-inhibited hemoglobin free erythrocyte ghost human AChE using acetylcholine iodide as substrate measured for 1 hr by spectro...


Bioorg Med Chem 24: 4171-4176 (2016)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50333779
PNG
(1,3-Bis(4-(Hydroxyimino-methyl)-pyridinium)-2-oxap...)
Show SMILES O=NCc1cc[n+](COC[n+]2ccc(CN=O)cc2)cc1
Show InChI InChI=1S/C14H16N4O3/c19-15-9-13-1-5-17(6-2-13)11-21-12-18-7-3-14(4-8-18)10-16-20/h1-8H,9-12H2/q+2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
AffyNet 
Article
PubMed
n/an/an/a 2.19E+4n/an/an/an/an/a



Defence Research & Development Establishment (DRDE)

Curated by ChEMBL


Assay Description
Binding affinity to VX-inhibited hemoglobin free human erythrocyte ghost acetylcholinesterase using acetylthiocholineiodide as substrate measured up ...


Bioorg Med Chem 22: 2684-91 (2014)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50333779
PNG
(1,3-Bis(4-(Hydroxyimino-methyl)-pyridinium)-2-oxap...)
Show SMILES O=NCc1cc[n+](COC[n+]2ccc(CN=O)cc2)cc1
Show InChI InChI=1S/C14H16N4O3/c19-15-9-13-1-5-17(6-2-13)11-21-12-18-7-3-14(4-8-18)10-16-20/h1-8H,9-12H2/q+2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
AffyNet 
PubMed
n/an/an/a 2.19E+4n/an/an/an/an/a



Defence Research& Development Establishment

Curated by ChEMBL


Assay Description
Binding affinity to VX-inhibited hemoglobin free erythrocyte ghost human AChE using acetylcholine iodide as substrate measured for 1 hr by spectropho...


Bioorg Med Chem 24: 4171-4176 (2016)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50399977
PNG
(CHEMBL2181432)
Show SMILES COc1cc2CCN(CCCCCc3ccc(O)c(CN=O)n3)C(c3ccccc3)c2cc1OC
Show InChI InChI=1S/C28H33N3O4/c1-34-26-17-21-14-16-31(28(20-9-5-3-6-10-20)23(21)18-27(26)35-2)15-8-4-7-11-22-12-13-25(32)24(30-22)19-29-33/h3,5-6,9-10,12-13,17-18,28,32H,4,7-8,11,14-16,19H2,1-2H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/an/a 2.20E+4n/an/an/an/an/a



Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Reactivation of VX-inhibited human acetylcholinesterase assessed as dissociation constant


Bioorg Med Chem Lett 24: 5743-8 (2014)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50013126
PNG
(CHEMBL3261990)
Show SMILES [Br-].[Br-].O\N=C\C(=O)Nc1ccc[n+](Cc2ccccc2C[n+]2cccc(NC(=O)\C=N\O)c2)c1
Show InChI InChI=1S/C22H20N6O4.2BrH/c29-21(11-23-31)25-19-7-3-9-27(15-19)13-17-5-1-2-6-18(17)14-28-10-4-8-20(16-28)26-22(30)12-24-32;;/h1-12,15-16H,13-14H2,(H2-2,25,26,29,30,31,32);2*1H
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/an/a 2.26E+4n/an/an/an/an/a



Defence Research & Development Establishment (DRDE)

Curated by ChEMBL


Assay Description
Binding affinity to VX-inhibited hemoglobin free human erythrocyte ghost acetylcholinesterase using acetylthiocholineiodide as substrate measured up ...


Bioorg Med Chem 22: 2684-91 (2014)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50035853
PNG
(CHEMBL3360486)
Show SMILES COc1cc2CCN(CCCCCn3ccnc3\C=N\O)C(c3ccccc3)c2cc1OC
Show InChI InChI=1/C26H32N4O3/c1-32-23-17-21-11-15-30(14-8-4-7-13-29-16-12-27-25(29)19-28-31)26(20-9-5-3-6-10-20)22(21)18-24(23)33-2/h3,5-6,9-10,12,16-19,26,31H,4,7-8,11,13-15H2,1-2H3/b28-19+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
Article
PubMed
n/an/an/a 2.40E+4n/an/an/an/an/a



Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Reactivation of VX-inhibited human acetylcholinesterase assessed as dissociation constant


Bioorg Med Chem Lett 24: 5743-8 (2014)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50013122
PNG
(CHEMBL3261988)
Show SMILES [Br-].[Br-].O\N=C/C(=O)Nc1ccc[n+](CCCCCC[n+]2cccc(NC(=O)\C=N/O)c2)c1
Show InChI InChI=1S/C20H24N6O4.2BrH/c27-19(13-21-29)23-17-7-5-11-25(15-17)9-3-1-2-4-10-26-12-6-8-18(16-26)24-20(28)14-22-30;;/h5-8,11-16H,1-4,9-10H2,(H2-2,23,24,27,28,29,30);2*1H
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/an/a 2.44E+4n/an/an/an/an/a



Defence Research & Development Establishment (DRDE)

Curated by ChEMBL


Assay Description
Binding affinity to sarin-inhibited hemoglobin free human erythrocyte ghost acetylcholinesterase using acetylthiocholineiodide as substrate measured ...


Bioorg Med Chem 22: 2684-91 (2014)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50035854
PNG
(CHEMBL3360487)
Show SMILES COc1cc2CCN(CCCCCCn3ccnc3\C=N\O)C(c3ccccc3)c2cc1OC
Show InChI InChI=1/C27H34N4O3/c1-33-24-18-22-12-16-31(15-9-4-3-8-14-30-17-13-28-26(30)20-29-32)27(21-10-6-5-7-11-21)23(22)19-25(24)34-2/h5-7,10-11,13,17-20,27,32H,3-4,8-9,12,14-16H2,1-2H3/b29-20+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/an/a 2.50E+4n/an/an/an/an/a



Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Reactivation of VX-inhibited human acetylcholinesterase assessed as dissociation constant


Bioorg Med Chem Lett 24: 5743-8 (2014)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50187213
PNG
(CHEMBL3828586)
Show SMILES [Br-].[Br-].NC(=O)c1cc[n+](CCCCC[n+]2cccc(NC(=O)\C=N/O)c2)cc1
Show InChI InChI=1S/C18H21N5O3.2BrH/c19-18(25)15-6-11-22(12-7-15)8-2-1-3-9-23-10-4-5-16(14-23)21-17(24)13-20-26;;/h4-7,10-14H,1-3,8-9H2,(H2-2,19,21,24,25,26);2*1H
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
PubMed
n/an/an/a 2.53E+4n/an/an/an/an/a



Defence Research& Development Establishment

Curated by ChEMBL


Assay Description
Binding affinity to VX-inhibited hemoglobin free erythrocyte ghost human AChE using acetylcholine iodide as substrate measured for 1 hr by spectropho...


Bioorg Med Chem 24: 4171-4176 (2016)

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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
PubMed
n/an/an/a 2.57E+4n/an/an/an/an/a



Defence Research& Development Establishment

Curated by ChEMBL


Assay Description
Binding affinity to sarin-inhibited hemoglobin free erythrocyte ghost human AChE using acetylcholine iodide as substrate measured for 1 hr by spectro...


Bioorg Med Chem 24: 4171-4176 (2016)

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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/an/a 2.57E+4n/an/an/an/an/a



Defence Research & Development Establishment (DRDE)

Curated by ChEMBL


Assay Description
Binding affinity to sarin-inhibited hemoglobin free human erythrocyte ghost acetylcholinesterase using acetylthiocholineiodide as substrate measured ...


Bioorg Med Chem 22: 2684-91 (2014)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50035853
PNG
(CHEMBL3360486)
Show SMILES COc1cc2CCN(CCCCCn3ccnc3\C=N\O)C(c3ccccc3)c2cc1OC
Show InChI InChI=1/C26H32N4O3/c1-32-23-17-21-11-15-30(14-8-4-7-13-29-16-12-27-25(29)19-28-31)26(20-9-5-3-6-10-20)22(21)18-24(23)33-2/h3,5-6,9-10,12,16-19,26,31H,4,7-8,11,13-15H2,1-2H3/b28-19+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
Article
PubMed
n/an/an/a 2.60E+4n/an/an/an/an/a



Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Reactivation of tabun-inhibited human acetylcholinesterase assessed as dissociation constant


Bioorg Med Chem Lett 24: 5743-8 (2014)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50035852
PNG
(HI-6)
Show SMILES NC(=O)c1cc[n+](COC[n+]2ccccc2\C=N\O)cc1
Show InChI InChI=1S/C14H14N4O3/c15-14(19)12-4-7-17(8-5-12)10-21-11-18-6-2-1-3-13(18)9-16-20/h1-9H,10-11H2,(H-,15,19)/p+2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
PDB
Article
PubMed
n/an/an/a 2.70E+4n/an/an/an/an/a



Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Reactivation of VX-inhibited human acetylcholinesterase assessed as dissociation constant


Bioorg Med Chem Lett 24: 5743-8 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
PubMed
n/an/an/a 2.88E+4n/an/an/an/an/a



Defence Research & Development Establishment (DRDE)

Curated by ChEMBL


Assay Description
Reactivation of sarin-inhibited human acetylcholinesterase assessed as dissociation constant incubated for 60 mins using ATChI substrate by DTNB dye ...


Bioorg Med Chem 23: 4899-910 (2015)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50108607
PNG
(CHEMBL3597939)
Show SMILES [Cl-].O\N=C\c1cc[n+](CC(=O)Nc2nccs2)cc1
Show InChI InChI=1S/C11H10N4O2S.ClH/c16-10(14-11-12-3-6-18-11)8-15-4-1-9(2-5-15)7-13-17;/h1-7H,8H2,(H,12,14,16);1H
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
AffyNet 
PubMed
n/an/an/a 2.99E+4n/an/an/an/an/a



Defence Research & Development Establishment (DRDE)

Curated by ChEMBL


Assay Description
Reactivation of O-ethylsarin-inhibited human acetylcholinesterase assessed as dissociation constant incubated for 60 mins using ATChI substrate by DT...


Bioorg Med Chem 23: 4899-910 (2015)

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+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
Article
PubMed
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)

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)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
Article
PubMed
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)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50013133
PNG
(CHEMBL3261987)
Show SMILES [Br-].[Br-].O\N=C/C(=O)Nc1ccc[n+](CCCCC[n+]2cccc(NC(=O)\C=N/O)c2)c1
Show InChI InChI=1S/C19H22N6O4.2BrH/c26-18(12-20-28)22-16-6-4-10-24(14-16)8-2-1-3-9-25-11-5-7-17(15-25)23-19(27)13-21-29;;/h4-7,10-15H,1-3,8-9H2,(H2-2,22,23,26,27,28,29);2*1H
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/an/a 3.02E+4n/an/an/an/an/a



Defence Research & Development Establishment (DRDE)

Curated by ChEMBL


Assay Description
Binding affinity to sarin-inhibited hemoglobin free human erythrocyte ghost acetylcholinesterase using acetylthiocholineiodide as substrate measured ...


Bioorg Med Chem 22: 2684-91 (2014)

More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 132 total )  |  Next  |  Last  >>
Jump to: