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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Acetylcholinesterase' and Ligand = 'BDBM167912'   
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


(Rattus norvegicus (rat))
BDBM167912
PNG
(N,N-diethylcarbamic acid-4-(5-hydroxy-6,7-dimethox...)
Show SMILES CCN(CC)C(=O)Oc1ccc(cc1)-c1cc(=O)c2c(O)c(OC)c(OC)cc2o1
Show InChI InChI=1S/C22H23NO7/c1-5-23(6-2)22(26)29-14-9-7-13(8-10-14)16-11-15(24)19-17(30-16)12-18(27-3)21(28-4)20(19)25/h7-12,25H,5-6H2,1-4H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 570n/an/an/an/an/an/a



Sichuan University



Assay Description
For rat AChE or BuChE inhibition assays, a reaction mixture (100 μL) containing acetylthiocholine iodide (1 mmol/L, 30 μL) (J&K Scientific)...


Chem Biol Drug Des 86: 1168-77 (2015)


Article DOI: 10.1111/cbdd.12580
BindingDB Entry DOI: 10.7270/Q2VM4B1P
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM167912
PNG
(N,N-diethylcarbamic acid-4-(5-hydroxy-6,7-dimethox...)
Show SMILES CCN(CC)C(=O)Oc1ccc(cc1)-c1cc(=O)c2c(O)c(OC)c(OC)cc2o1
Show InChI InChI=1S/C22H23NO7/c1-5-23(6-2)22(26)29-14-9-7-13(8-10-14)16-11-15(24)19-17(30-16)12-18(27-3)21(28-4)20(19)25/h7-12,25H,5-6H2,1-4H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 570n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114464
BindingDB Entry DOI: 10.7270/Q2FB56XK
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM167912
PNG
(N,N-diethylcarbamic acid-4-(5-hydroxy-6,7-dimethox...)
Show SMILES CCN(CC)C(=O)Oc1ccc(cc1)-c1cc(=O)c2c(O)c(OC)c(OC)cc2o1
Show InChI InChI=1S/C22H23NO7/c1-5-23(6-2)22(26)29-14-9-7-13(8-10-14)16-11-15(24)19-17(30-16)12-18(27-3)21(28-4)20(19)25/h7-12,25H,5-6H2,1-4H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 570n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method


Bioorg Med Chem 23: 668-80 (2015)


Article DOI: 10.1016/j.bmc.2015.01.005
BindingDB Entry DOI: 10.7270/Q24T6M2R
More data for this
Ligand-Target Pair