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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cholinesterases' and Ligand = 'BDBM50005501'   
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))
BDBM50005501
PNG
(CHEMBL275537 | {5-[3-(5-Dimethylaminomethyl-furan-...)
Show SMILES CN(C)Cc1ccc(CSCCCSCc2ccc(CN(C)C)o2)o1
Show InChI InChI=1S/C19H30N2O2S2/c1-20(2)12-16-6-8-18(22-16)14-24-10-5-11-25-15-19-9-7-17(23-19)13-21(3)4/h6-9H,5,10-15H2,1-4H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 330n/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))
BDBM50005501
PNG
(CHEMBL275537 | {5-[3-(5-Dimethylaminomethyl-furan-...)
Show SMILES CN(C)Cc1ccc(CSCCCSCc2ccc(CN(C)C)o2)o1
Show InChI InChI=1S/C19H30N2O2S2/c1-20(2)12-16-6-8-18(22-16)14-24-10-5-11-25-15-19-9-7-17(23-19)13-21(3)4/h6-9H,5,10-15H2,1-4H3
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 4.10E+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