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BDBM50005494 CHEMBL418714::{5-[8-(5-Dimethylaminomethyl-furan-2-ylmethylsulfanyl)-octylsulfanylmethyl]-furan-2-ylmethyl}-dimethyl-amine

SMILES: CN(C)Cc1ccc(CSCCCCCCCCSCc2ccc(CN(C)C)o2)o1

InChI Key: InChIKey=CINOACUWPXQJTR-UHFFFAOYSA-N

Data: 4 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50005494   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Muscarinic acetylcholine receptor


(Mus musculus)
BDBM50005494
PNG
(CHEMBL418714 | {5-[8-(5-Dimethylaminomethyl-furan-...)
Show SMILES CN(C)Cc1ccc(CSCCCCCCCCSCc2ccc(CN(C)C)o2)o1
Show InChI InChI=1S/C24H40N2O2S2/c1-25(2)17-21-11-13-23(27-21)19-29-15-9-7-5-6-8-10-16-30-20-24-14-12-22(28-24)18-26(3)4/h11-14H,5-10,15-20H2,1-4H3
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 310n/an/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
Compound was evaluated for the competitive inhibition of [3H]pirenzepine binding to muscarinic acetylcholine receptor M1 of mouse cerebral cortex


J Med Chem 35: 1102-8 (1992)


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


(Homo sapiens (Human))
BDBM50005494
PNG
(CHEMBL418714 | {5-[8-(5-Dimethylaminomethyl-furan-...)
Show SMILES CN(C)Cc1ccc(CSCCCCCCCCSCc2ccc(CN(C)C)o2)o1
Show InChI InChI=1S/C24H40N2O2S2/c1-25(2)17-21-11-13-23(27-21)19-29-15-9-7-5-6-8-10-16-30-20-24-14-12-22(28-24)18-26(3)4/h11-14H,5-10,15-20H2,1-4H3
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 470n/an/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
The compound was evaluated for the inhibition of human Acetylcholinesterase


J Med Chem 35: 1102-8 (1992)


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


(Homo sapiens (Human))
BDBM50005494
PNG
(CHEMBL418714 | {5-[8-(5-Dimethylaminomethyl-furan-...)
Show SMILES CN(C)Cc1ccc(CSCCCCCCCCSCc2ccc(CN(C)C)o2)o1
Show InChI InChI=1S/C24H40N2O2S2/c1-25(2)17-21-11-13-23(27-21)19-29-15-9-7-5-6-8-10-16-30-20-24-14-12-22(28-24)18-26(3)4/h11-14H,5-10,15-20H2,1-4H3
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 1.90E+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


J Med Chem 35: 1102-8 (1992)


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


(Mus musculus)
BDBM50005494
PNG
(CHEMBL418714 | {5-[8-(5-Dimethylaminomethyl-furan-...)
Show SMILES CN(C)Cc1ccc(CSCCCCCCCCSCc2ccc(CN(C)C)o2)o1
Show InChI InChI=1S/C24H40N2O2S2/c1-25(2)17-21-11-13-23(27-21)19-29-15-9-7-5-6-8-10-16-30-20-24-14-12-22(28-24)18-26(3)4/h11-14H,5-10,15-20H2,1-4H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 540n/an/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
Compound was evaluated for the competitive inhibition of [3H]methylscopolamine binding to muscarinic acetylcholine receptor M2 of mouse cerebral cort...


J Med Chem 35: 1102-8 (1992)


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