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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cholinesterases' and Ligand = 'BDBM50005509'   
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))
BDBM50005509
PNG
(CHEMBL268499 | {5-[6-(5-Dimethylaminomethyl-furan-...)
Show SMILES CN(C)Cc1ccc(CSCCCCCCSCc2ccc(CN(C)C)o2)o1
Show InChI InChI=1S/C22H36N2O2S2/c1-23(2)15-19-9-11-21(25-19)17-27-13-7-5-6-8-14-28-18-22-12-10-20(26-22)16-24(3)4/h9-12H,5-8,13-18H2,1-4H3
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 740n/an/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
Inhibition of human acetylcholinesterase-I


J Med Chem 35: 1102-8 (1992)


BindingDB Entry DOI: 10.7270/Q28K79QR
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50005509
PNG
(CHEMBL268499 | {5-[6-(5-Dimethylaminomethyl-furan-...)
Show SMILES CN(C)Cc1ccc(CSCCCCCCSCc2ccc(CN(C)C)o2)o1
Show InChI InChI=1S/C22H36N2O2S2/c1-23(2)15-19-9-11-21(25-19)17-27-13-7-5-6-8-14-28-18-22-12-10-20(26-22)16-24(3)4/h9-12H,5-8,13-18H2,1-4H3
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 2.90E+3n/an/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
The compound was evaluated for the inhibition human of Butyrylcholinesterase I


J Med Chem 35: 1102-8 (1992)


BindingDB Entry DOI: 10.7270/Q28K79QR
More data for this
Ligand-Target Pair