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BDBM50004667 CHEMBL320291::N-[2-(5-Dimethylaminomethyl-furan-2-ylmethylsulfanyl)-ethyl]-N'-methyl-4,6-dinitro-benzene-1,3-diamine

SMILES: CNc1cc(NCCSCc2ccc(CN(C)C)o2)c(cc1[N+]([O-])=O)[N+]([O-])=O

InChI Key: InChIKey=GUSIEDDJDIMRDC-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 = 50004667   
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
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50004667
PNG
(CHEMBL320291 | N-[2-(5-Dimethylaminomethyl-furan-2...)
Show SMILES CNc1cc(NCCSCc2ccc(CN(C)C)o2)c(cc1[N+]([O-])=O)[N+]([O-])=O
Show InChI InChI=1S/C17H23N5O5S/c1-18-14-8-15(17(22(25)26)9-16(14)21(23)24)19-6-7-28-11-13-5-4-12(27-13)10-20(2)3/h4-5,8-9,18-19H,6-7,10-11H2,1-3H3
PDB
MMDB

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UniProtKB/SwissProt

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antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 160n/an/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
In vitro inhibition of human acetylcholinesterase.


J Med Chem 35: 3141-7 (1992)


BindingDB Entry DOI: 10.7270/Q200012X
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(RAT)
BDBM50004667
PNG
(CHEMBL320291 | N-[2-(5-Dimethylaminomethyl-furan-2...)
Show SMILES CNc1cc(NCCSCc2ccc(CN(C)C)o2)c(cc1[N+]([O-])=O)[N+]([O-])=O
Show InChI InChI=1S/C17H23N5O5S/c1-18-14-8-15(17(22(25)26)9-16(14)21(23)24)19-6-7-28-11-13-5-4-12(27-13)10-20(2)3/h4-5,8-9,18-19H,6-7,10-11H2,1-3H3
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PC cid
PC sid
UniChem
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n/an/a 3.10E+3n/an/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
Binding affinity of the compound against rat muscarinic acetylcholine receptor M2 using heart tissue and [3H]-N-methylscopolamine


J Med Chem 35: 3141-7 (1992)


BindingDB Entry DOI: 10.7270/Q200012X
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(Mus musculus)
BDBM50004667
PNG
(CHEMBL320291 | N-[2-(5-Dimethylaminomethyl-furan-2...)
Show SMILES CNc1cc(NCCSCc2ccc(CN(C)C)o2)c(cc1[N+]([O-])=O)[N+]([O-])=O
Show InChI InChI=1S/C17H23N5O5S/c1-18-14-8-15(17(22(25)26)9-16(14)21(23)24)19-6-7-28-11-13-5-4-12(27-13)10-20(2)3/h4-5,8-9,18-19H,6-7,10-11H2,1-3H3
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 430n/an/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
Inhibition of [3H]-pirenzepine binding to mouse muscarinic acetylcholine receptor M1 from cerebral cortex


J Med Chem 35: 3141-7 (1992)


BindingDB Entry DOI: 10.7270/Q200012X
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50004667
PNG
(CHEMBL320291 | N-[2-(5-Dimethylaminomethyl-furan-2...)
Show SMILES CNc1cc(NCCSCc2ccc(CN(C)C)o2)c(cc1[N+]([O-])=O)[N+]([O-])=O
Show InChI InChI=1S/C17H23N5O5S/c1-18-14-8-15(17(22(25)26)9-16(14)21(23)24)19-6-7-28-11-13-5-4-12(27-13)10-20(2)3/h4-5,8-9,18-19H,6-7,10-11H2,1-3H3
PDB
MMDB

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PC cid
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PubMed
n/an/a 3.30E+3n/an/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
In vitro inhibition of human butryl cholinesterase.


J Med Chem 35: 3141-7 (1992)


BindingDB Entry DOI: 10.7270/Q200012X
More data for this
Ligand-Target Pair