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Compile Data Set for Download or QSAR
Found
4
hits Enz. Inhib. hit(s) with Target = 'Acetylcholinesterase' and Ligand = 'BDBM50124882'
Target/Host
(Institution)
Ligand
Target/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
k
off
s
-1
k
on
M
-1
s
-1
pH
Temp
°C
Acetylcholinesterase
(Homo sapiens (Human))
BDBM50124882
(CHEMBL3623548)
Show SMILES
CC(C)n1cc(cn1)C(=O)C(F)(F)F
Show InChI
InChI=1S/C8H9F3N2O/c1-5(2)13-4-6(3-12-13)7(14)8(9,10)11/h3-5H,1-2H3
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
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DrugBank
antibodypedia
GoogleScholar
AffyNet
Purchase
CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
Article
PubMed
n/a
n/a
78
n/a
n/a
n/a
n/a
n/a
n/a
Virginia Tech
Curated by
ChEMBL
Assay Description
Inhibition of recombinant human AChE after 10 mins by Ellman assay
Bioorg Med Chem Lett
25:
4405
-
11
(2015)
Article DOI:
10.1016/j.bmcl.2015.09.019
BindingDB Entry DOI:
10.7270/Q2Z60QV8
More data for this
Ligand-Target Pair
Acetylcholinesterase
(Homo sapiens (Human))
BDBM50124882
(CHEMBL3623548)
Show SMILES
CC(C)n1cc(cn1)C(=O)C(F)(F)F
Show InChI
InChI=1S/C8H9F3N2O/c1-5(2)13-4-6(3-12-13)7(14)8(9,10)11/h3-5H,1-2H3
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
Purchase
CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
Article
PubMed
n/a
n/a
121
n/a
n/a
n/a
n/a
n/a
n/a
Virginia Tech
Curated by
ChEMBL
Assay Description
Inhibition of recombinant human AChE after 60 mins by Ellman assay
Bioorg Med Chem Lett
25:
4405
-
11
(2015)
Article DOI:
10.1016/j.bmcl.2015.09.019
BindingDB Entry DOI:
10.7270/Q2Z60QV8
More data for this
Ligand-Target Pair
Acetylcholinesterase
(Anopheles gambiae)
BDBM50124882
(CHEMBL3623548)
Show SMILES
CC(C)n1cc(cn1)C(=O)C(F)(F)F
Show InChI
InChI=1S/C8H9F3N2O/c1-5(2)13-4-6(3-12-13)7(14)8(9,10)11/h3-5H,1-2H3
PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
Purchase
CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
Article
PubMed
n/a
n/a
142
n/a
n/a
n/a
n/a
n/a
n/a
Virginia Tech
Curated by
ChEMBL
Assay Description
Inhibition of recombinant Anopheles gambiae wild type AChE after 10 mins by Ellman assay
Bioorg Med Chem Lett
25:
4405
-
11
(2015)
Article DOI:
10.1016/j.bmcl.2015.09.019
BindingDB Entry DOI:
10.7270/Q2Z60QV8
More data for this
Ligand-Target Pair
Acetylcholinesterase
(Anopheles gambiae)
BDBM50124882
(CHEMBL3623548)
Show SMILES
CC(C)n1cc(cn1)C(=O)C(F)(F)F
Show InChI
InChI=1S/C8H9F3N2O/c1-5(2)13-4-6(3-12-13)7(14)8(9,10)11/h3-5H,1-2H3
PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
Purchase
CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
Article
PubMed
n/a
n/a
285
n/a
n/a
n/a
n/a
n/a
n/a
Virginia Tech
Curated by
ChEMBL
Assay Description
Inhibition of recombinant Anopheles gambiae wild type AChE after 60 mins by Ellman assay
Bioorg Med Chem Lett
25:
4405
-
11
(2015)
Article DOI:
10.1016/j.bmcl.2015.09.019
BindingDB Entry DOI:
10.7270/Q2Z60QV8
More data for this
Ligand-Target Pair
Search and Browse
Download
Enter Data
