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BDBM50004668 CHEMBL327135::[2-(5-Dimethylaminomethyl-furan-2-ylmethylsulfanyl)-ethyl]-[2,4-dinitro-5-(4-nitro-phenoxy)-phenyl]-amine

SMILES: CN(C)Cc1ccc(CSCCNc2cc(Oc3ccc(cc3)[N+]([O-])=O)c(cc2[N+]([O-])=O)[N+]([O-])=O)o1

InChI Key: InChIKey=LCSLDZZBWHBLFA-UHFFFAOYSA-N

Data: 2 IC50

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   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50004668   
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
Cholinesterases


(Homo sapiens (Human))
BDBM50004668
PNG
(CHEMBL327135 | [2-(5-Dimethylaminomethyl-furan-2-y...)
Show SMILES CN(C)Cc1ccc(CSCCNc2cc(Oc3ccc(cc3)[N+]([O-])=O)c(cc2[N+]([O-])=O)[N+]([O-])=O)o1
Show InChI InChI=1S/C22H23N5O8S/c1-24(2)13-17-7-8-18(34-17)14-36-10-9-23-19-11-22(21(27(32)33)12-20(19)26(30)31)35-16-5-3-15(4-6-16)25(28)29/h3-8,11-12,23H,9-10,13-14H2,1-2H3
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 270n/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
Cholinesterases


(Homo sapiens (Human))
BDBM50004668
PNG
(CHEMBL327135 | [2-(5-Dimethylaminomethyl-furan-2-y...)
Show SMILES CN(C)Cc1ccc(CSCCNc2cc(Oc3ccc(cc3)[N+]([O-])=O)c(cc2[N+]([O-])=O)[N+]([O-])=O)o1
Show InChI InChI=1S/C22H23N5O8S/c1-24(2)13-17-7-8-18(34-17)14-36-10-9-23-19-11-22(21(27(32)33)12-20(19)26(30)31)35-16-5-3-15(4-6-16)25(28)29/h3-8,11-12,23H,9-10,13-14H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 1.10E+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