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BDBM50334310 1,4-bis(4-tert.butylpyridinium)-but-(2Z)-ene-1,4-diyl dichloride::CHEMBL1642984

SMILES: CC(C)(C)c1cc[n+](C\C=C/C[n+]2ccc(cc2)C(C)(C)C)cc1

InChI Key: InChIKey=JMBVRTWRCLIWDR-FPLPWBNLSA-N

Data: 2 IC50

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50334310   
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))
BDBM50334310
PNG
(1,4-bis(4-tert.butylpyridinium)-but-(2Z)-ene-1,4-d...)
Show SMILES CC(C)(C)c1cc[n+](C\C=C/C[n+]2ccc(cc2)C(C)(C)C)cc1
Show InChI InChI=1S/C22H32N2/c1-21(2,3)19-9-15-23(16-10-19)13-7-8-14-24-17-11-20(12-18-24)22(4,5)6/h7-12,15-18H,13-14H2,1-6H3/q+2/b8-7-
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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DrugBank
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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.00E+3n/an/an/an/an/an/a



University of Defence

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE


Bioorg Med Chem Lett 21: 150-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.051
BindingDB Entry DOI: 10.7270/Q2542PK6
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50334310
PNG
(1,4-bis(4-tert.butylpyridinium)-but-(2Z)-ene-1,4-d...)
Show SMILES CC(C)(C)c1cc[n+](C\C=C/C[n+]2ccc(cc2)C(C)(C)C)cc1
Show InChI InChI=1S/C22H32N2/c1-21(2,3)19-9-15-23(16-10-19)13-7-8-14-24-17-11-20(12-18-24)22(4,5)6/h7-12,15-18H,13-14H2,1-6H3/q+2/b8-7-
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.40E+3n/an/an/an/an/an/a



University of Defence

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BChE


Bioorg Med Chem Lett 21: 150-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.051
BindingDB Entry DOI: 10.7270/Q2542PK6
More data for this
Ligand-Target Pair