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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Cholinesterases' and Ligand = 'BDBM50308513'   
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
Cholinesterases


(Homo sapiens (Human))
BDBM50308513
PNG
((3R,8aR)-3-Methoxy-5-methyl-3-oxo-8,8a-dihydro-1H-...)
Show SMILES CO[P@@]1(=O)CC[C@H]2COC(=O)C2=C(C)O1
Show InChI InChI=1/C9H13O5P/c1-6-8-7(5-13-9(8)10)3-4-15(11,12-2)14-6/h7H,3-5H2,1-2H3/t7-,15-/s2
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PC cid
PC sid
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Similars

Article
PubMed
2.40E+4n/an/an/an/an/an/an/an/a



University of Missouri St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human AChE assessed as equilibrium binding by modified Ellman's spectrophotometric method


Bioorg Med Chem 18: 2265-74 (2010)


Article DOI: 10.1016/j.bmc.2010.01.063
BindingDB Entry DOI: 10.7270/Q2RV0NTP
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50308513
PNG
((3R,8aR)-3-Methoxy-5-methyl-3-oxo-8,8a-dihydro-1H-...)
Show SMILES CO[P@@]1(=O)CC[C@H]2COC(=O)C2=C(C)O1
Show InChI InChI=1/C9H13O5P/c1-6-8-7(5-13-9(8)10)3-4-15(11,12-2)14-6/h7H,3-5H2,1-2H3/t7-,15-/s2
PDB
MMDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem

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Article
PubMed
1.40E+5n/an/an/an/an/an/an/an/a



University of Missouri St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human AChE assessed as equilibrium binding by modified Ellman's spectrophotometric method


Bioorg Med Chem 18: 2265-74 (2010)


Article DOI: 10.1016/j.bmc.2010.01.063
BindingDB Entry DOI: 10.7270/Q2RV0NTP
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50308513
PNG
((3R,8aR)-3-Methoxy-5-methyl-3-oxo-8,8a-dihydro-1H-...)
Show SMILES CO[P@@]1(=O)CC[C@H]2COC(=O)C2=C(C)O1
Show InChI InChI=1/C9H13O5P/c1-6-8-7(5-13-9(8)10)3-4-15(11,12-2)14-6/h7H,3-5H2,1-2H3/t7-,15-/s2
PDB
MMDB

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UniChem

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Article
PubMed
n/an/a 3.00E+3n/an/an/an/an/an/a



University of Missouri St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human AChE by modified Ellman's spectrophotometric method


Bioorg Med Chem 18: 2265-74 (2010)


Article DOI: 10.1016/j.bmc.2010.01.063
BindingDB Entry DOI: 10.7270/Q2RV0NTP
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50308513
PNG
((3R,8aR)-3-Methoxy-5-methyl-3-oxo-8,8a-dihydro-1H-...)
Show SMILES CO[P@@]1(=O)CC[C@H]2COC(=O)C2=C(C)O1
Show InChI InChI=1/C9H13O5P/c1-6-8-7(5-13-9(8)10)3-4-15(11,12-2)14-6/h7H,3-5H2,1-2H3/t7-,15-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.00E+4n/an/an/an/an/an/a



University of Missouri St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human AChE by modified Ellman's spectrophotometric method


Bioorg Med Chem 18: 2265-74 (2010)


Article DOI: 10.1016/j.bmc.2010.01.063
BindingDB Entry DOI: 10.7270/Q2RV0NTP
More data for this
Ligand-Target Pair