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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Butyrylcholinesterase' and Ligand = 'BDBM50004000'   
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
Butyrylcholinesterase


(Mus musculus (Mouse))
BDBM50004000
PNG
((3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydro...)
Show SMILES CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1
Show InChI InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1
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KEGG
PC cid
PC sid
UniChem

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Similars

Article
PubMed
n/an/a 280n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method


Bioorg Med Chem Lett 20: 1721-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.035
BindingDB Entry DOI: 10.7270/Q27S7NWW
More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Mus musculus (Mouse))
BDBM50004000
PNG
((3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydro...)
Show SMILES CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1
Show InChI InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEMBL
DrugBank
KEGG
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 280n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method


Bioorg Med Chem Lett 20: 1718-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.057
BindingDB Entry DOI: 10.7270/Q2RV0NV4
More data for this
Ligand-Target Pair