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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Cholinesterases' and Ligand = 'BDBM50035852'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cholinesterases


(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
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n/an/a 6.68E+5n/an/an/an/an/an/a



Fourth Military Medical University

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate preincubated for 30 mins followed by substrate addition measured every 5 mins for 20 mi...


Bioorg Med Chem 25: 4497-4505 (2017)


Article DOI: 10.1016/j.bmc.2017.06.041
BindingDB Entry DOI: 10.7270/Q2SJ1P2T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases


(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
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n/an/a 1.36E+6n/an/an/an/an/an/a



Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of human acetylcholinesterase by Ellman's method


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


Article DOI: 10.1016/j.bmcl.2014.10.055
BindingDB Entry DOI: 10.7270/Q28G8N9V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases


(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
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n/an/an/a 9.30E+4n/an/an/an/an/a



Institute of Pharmacology and Toxicology

Curated by ChEMBL


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


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


Article DOI: 10.1016/j.bmcl.2014.10.055
BindingDB Entry DOI: 10.7270/Q28G8N9V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases


(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
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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)


Article DOI: 10.1016/j.bmcl.2014.10.055
BindingDB Entry DOI: 10.7270/Q28G8N9V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)