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BDBM50005504 CHEMBL13206::N-((5-Ethylsulfanylmethyl-furan-2-ylmethyl)-dimethyl-amine)l-N-[1-(((5-Ethylsulfanylmethyl-furan-2-ylmethyl)-dimethyl-amine)amino)-2-nitrovinyl]amine

SMILES: CN(C)Cc1ccc(CSCCNCC(=NCCSCc2ccc(CN(C)C)o2)[N+]([O-])=O)o1

InChI Key: InChIKey=JEBFKPNZVWPIMY-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 = 50005504   
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)
BDBM50005504
PNG
(CHEMBL13206 | N-((5-Ethylsulfanylmethyl-furan-2-yl...)
Show SMILES CN(C)Cc1ccc(CSCCNCC(=NCCSCc2ccc(CN(C)C)o2)[N+]([O-])=O)o1 |w:15.15|
Show InChI InChI=1S/C22H35N5O4S2/c1-25(2)14-18-5-7-20(30-18)16-32-11-9-23-13-22(27(28)29)24-10-12-33-17-21-8-6-19(31-21)15-26(3)4/h5-8,23H,9-17H2,1-4H3
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 900n/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
Cholinesterase


(Homo sapiens (Human))
BDBM50005504
PNG
(CHEMBL13206 | N-((5-Ethylsulfanylmethyl-furan-2-yl...)
Show SMILES CN(C)Cc1ccc(CSCCNCC(=NCCSCc2ccc(CN(C)C)o2)[N+]([O-])=O)o1 |w:15.15|
Show InChI InChI=1S/C22H35N5O4S2/c1-25(2)14-18-5-7-20(30-18)16-32-11-9-23-13-22(27(28)29)24-10-12-33-17-21-8-6-19(31-21)15-26(3)4/h5-8,23H,9-17H2,1-4H3
PDB
MMDB

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CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 1.30E+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
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50005504
PNG
(CHEMBL13206 | N-((5-Ethylsulfanylmethyl-furan-2-yl...)
Show SMILES CN(C)Cc1ccc(CSCCNCC(=NCCSCc2ccc(CN(C)C)o2)[N+]([O-])=O)o1 |w:15.15|
Show InChI InChI=1S/C22H35N5O4S2/c1-25(2)14-18-5-7-20(30-18)16-32-11-9-23-13-22(27(28)29)24-10-12-33-17-21-8-6-19(31-21)15-26(3)4/h5-8,23H,9-17H2,1-4H3
PDB
MMDB

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antibodypedia
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PC cid
PC sid
UniChem
PubMed
n/an/a 74n/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
Muscarinic acetylcholine receptor


(Mus musculus)
BDBM50005504
PNG
(CHEMBL13206 | N-((5-Ethylsulfanylmethyl-furan-2-yl...)
Show SMILES CN(C)Cc1ccc(CSCCNCC(=NCCSCc2ccc(CN(C)C)o2)[N+]([O-])=O)o1 |w:15.15|
Show InChI InChI=1S/C22H35N5O4S2/c1-25(2)14-18-5-7-20(30-18)16-32-11-9-23-13-22(27(28)29)24-10-12-33-17-21-8-6-19(31-21)15-26(3)4/h5-8,23H,9-17H2,1-4H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 500n/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