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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Acetylcholinesterase' and Ligand = 'BDBM50380558'   
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))
BDBM50380558
PNG
(CHEMBL2019049)
Show SMILES Oc1cc(O)c2c(c1)oc(cc2=O)C(=O)NCCCCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1S/C33H38ClN3O5/c34-21-13-14-24-26(17-21)37-25-12-8-7-11-23(25)32(24)35-15-9-5-3-1-2-4-6-10-16-36-33(41)30-20-28(40)31-27(39)18-22(38)19-29(31)42-30/h13-14,17-20,38-39H,1-12,15-16H2,(H,35,37)(H,36,41)
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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.0700n/an/an/an/an/an/a



Instituto de Qu£mica M£dica

Curated by ChEMBL


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


J Med Chem 55: 1303-17 (2012)


Article DOI: 10.1021/jm201460y
BindingDB Entry DOI: 10.7270/Q2M32WS2
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50380558
PNG
(CHEMBL2019049)
Show SMILES Oc1cc(O)c2c(c1)oc(cc2=O)C(=O)NCCCCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1S/C33H38ClN3O5/c34-21-13-14-24-26(17-21)37-25-12-8-7-11-23(25)32(24)35-15-9-5-3-1-2-4-6-10-16-36-33(41)30-20-28(40)31-27(39)18-22(38)19-29(31)42-30/h13-14,17-20,38-39H,1-12,15-16H2,(H,35,37)(H,36,41)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 10n/an/an/an/an/an/a



Instituto de Qu£mica M£dica

Curated by ChEMBL


Assay Description
Inhibition of bovine erythrocytes AChE by Ellman's method


J Med Chem 55: 1303-17 (2012)


Article DOI: 10.1021/jm201460y
BindingDB Entry DOI: 10.7270/Q2M32WS2
More data for this
Ligand-Target Pair