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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cholinesterases; ACHE & BCHE' 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; ACHE & BCHE


(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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MMDB

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PC cid
PC sid
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Article
PubMed
n/an/an/a 2.34E+5n/an/an/an/an/a



Fourth Military Medical University

Curated by ChEMBL


Assay Description
Reactivation of tabun-induced inhibition of human AChE assessed as dissociation constant using acetylthiocholine as substrate preincubated for 30 min...


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; ACHE & BCHE


(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
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KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
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KEGG
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/an/a 1.50E+4n/an/an/an/an/a



Fourth Military Medical University

Curated by ChEMBL


Assay Description
Reactivation of VX-induced inhibition of human AChE assessed as dissociation constant using acetylthiocholine as substrate preincubated for 30 mins f...


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)