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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cholinesterase' and Ligand = 'BDBM50077263'   
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
Cholinesterase


(Homo sapiens (Human))
BDBM50077263
PNG
((-)-Phenethylcymserine | (4-Isopropyl-phenyl)-carb...)
Show SMILES CC(C)c1ccc(NC(=O)Oc2ccc3N(C)C4N(CCc5ccccc5)CC[C@@]4(C)c3c2)cc1
Show InChI InChI=1S/C30H35N3O2/c1-21(2)23-10-12-24(13-11-23)31-29(34)35-25-14-15-27-26(20-25)30(3)17-19-33(28(30)32(27)4)18-16-22-8-6-5-7-9-22/h5-15,20-21,28H,16-19H2,1-4H3,(H,31,34)/t28?,30-/m0/s1
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Article
PubMed
n/an/a 6n/an/an/an/an/an/a



National Institute on Aging

Curated by ChEMBL


Assay Description
Inhibition of human plasma BChE pretreated for 30 mins by Ellman technique


Bioorg Med Chem 18: 4687-93 (2011)


Article DOI: 10.1016/j.bmc.2010.05.022
BindingDB Entry DOI: 10.7270/Q2KS6SHB
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50077263
PNG
((-)-Phenethylcymserine | (4-Isopropyl-phenyl)-carb...)
Show SMILES CC(C)c1ccc(NC(=O)Oc2ccc3N(C)C4N(CCc5ccccc5)CC[C@@]4(C)c3c2)cc1
Show InChI InChI=1S/C30H35N3O2/c1-21(2)23-10-12-24(13-11-23)31-29(34)35-25-14-15-27-26(20-25)30(3)17-19-33(28(30)32(27)4)18-16-22-8-6-5-7-9-22/h5-15,20-21,28H,16-19H2,1-4H3,(H,31,34)/t28?,30-/m0/s1
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Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6n/an/an/an/an/an/a



National Institute on Aging Intramural Research Program

Curated by ChEMBL


Assay Description
Ability to inhibit butyrylcholinesterase (BChE), freshly prepared from human plasma


J Med Chem 42: 1855-61 (1999)


Article DOI: 10.1021/jm980459s
BindingDB Entry DOI: 10.7270/Q22N51GC
More data for this
Ligand-Target Pair