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BDBM50004661 CHEMBL316973::[2-(5-Dimethylaminomethyl-furan-2-ylmethylsulfanyl)-ethyl]-(2,4-dinitro-phenyl)-amine

SMILES: CN(C)Cc1ccc(CSCCNc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)o1

InChI Key: InChIKey=GWLYGKHENDIOMW-UHFFFAOYSA-N

Data: 2 KI  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 6 hits for monomerid = 50004661   
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)
BDBM50004661
PNG
(CHEMBL316973 | [2-(5-Dimethylaminomethyl-furan-2-y...)
Show SMILES CN(C)Cc1ccc(CSCCNc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)o1
Show InChI InChI=1S/C16H20N4O5S/c1-18(2)10-13-4-5-14(25-13)11-26-8-7-17-15-6-3-12(19(21)22)9-16(15)20(23)24/h3-6,9,17H,7-8,10-11H2,1-2H3
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PC sid
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870n/an/an/an/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
Ability of the compound to displace [3H]-oxotremorine ([3H]-OXO-M) from mouse cerebral cortex


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)
BDBM50004661
PNG
(CHEMBL316973 | [2-(5-Dimethylaminomethyl-furan-2-y...)
Show SMILES CN(C)Cc1ccc(CSCCNc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)o1
Show InChI InChI=1S/C16H20N4O5S/c1-18(2)10-13-4-5-14(25-13)11-26-8-7-17-15-6-3-12(19(21)22)9-16(15)20(23)24/h3-6,9,17H,7-8,10-11H2,1-2H3
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1.20E+4n/an/an/an/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
Ability of the compound to displace [3H]-oxotremorine ([3H]-OXO-M) from mouse 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))
BDBM50004661
PNG
(CHEMBL316973 | [2-(5-Dimethylaminomethyl-furan-2-y...)
Show SMILES CN(C)Cc1ccc(CSCCNc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)o1
Show InChI InChI=1S/C16H20N4O5S/c1-18(2)10-13-4-5-14(25-13)11-26-8-7-17-15-6-3-12(19(21)22)9-16(15)20(23)24/h3-6,9,17H,7-8,10-11H2,1-2H3
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n/an/a 1.80E+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
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50004661
PNG
(CHEMBL316973 | [2-(5-Dimethylaminomethyl-furan-2-y...)
Show SMILES CN(C)Cc1ccc(CSCCNc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)o1
Show InChI InChI=1S/C16H20N4O5S/c1-18(2)10-13-4-5-14(25-13)11-26-8-7-17-15-6-3-12(19(21)22)9-16(15)20(23)24/h3-6,9,17H,7-8,10-11H2,1-2H3
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n/an/a 200n/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


(Mus musculus)
BDBM50004661
PNG
(CHEMBL316973 | [2-(5-Dimethylaminomethyl-furan-2-y...)
Show SMILES CN(C)Cc1ccc(CSCCNc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)o1
Show InChI InChI=1S/C16H20N4O5S/c1-18(2)10-13-4-5-14(25-13)11-26-8-7-17-15-6-3-12(19(21)22)9-16(15)20(23)24/h3-6,9,17H,7-8,10-11H2,1-2H3
KEGG

UniProtKB/SwissProt

GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 1.40E+3n/an/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
Binding affinity of the compound against mouse muscarinic acetylcholine receptor M1 using cerebral cortex and [3H]-pirenzepine


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)
BDBM50004661
PNG
(CHEMBL316973 | [2-(5-Dimethylaminomethyl-furan-2-y...)
Show SMILES CN(C)Cc1ccc(CSCCNc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)o1
Show InChI InChI=1S/C16H20N4O5S/c1-18(2)10-13-4-5-14(25-13)11-26-8-7-17-15-6-3-12(19(21)22)9-16(15)20(23)24/h3-6,9,17H,7-8,10-11H2,1-2H3
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n/an/a 5.70E+3n/an/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
Inhibition of [3H]-N-methylscopolamine to rat muscarinic acetylcholine receptor M2 from heart tissue


J Med Chem 35: 3141-7 (1992)


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