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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 437.6
BDBM55784

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 5 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM55784
PNG
(1-[2-[2-(2,4-diamylphenoxy)ethoxy]ethyl]-3-methyl-...)
Show SMILES CCCCCc1ccc(OCCOCCn2c[n+](C)c3ccccc23)c(CCCCC)c1
Show InChI InChI=1S/C28H41N2O2/c1-4-6-8-12-24-16-17-28(25(22-24)13-9-7-5-2)32-21-20-31-19-18-30-23-29(3)26-14-10-11-15-27(26)30/h10-11,14-17,22-23H,4-9,12-13,18-21H2,1-3H3/q+1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 4.90E+3n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2PC30VZ
More data for this
Ligand-Target Pair
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM55784
PNG
(1-[2-[2-(2,4-diamylphenoxy)ethoxy]ethyl]-3-methyl-...)
Show SMILES CCCCCc1ccc(OCCOCCn2c[n+](C)c3ccccc23)c(CCCCC)c1
Show InChI InChI=1S/C28H41N2O2/c1-4-6-8-12-24-16-17-28(25(22-24)13-9-7-5-2)32-21-20-31-19-18-30-23-29(3)26-14-10-11-15-27(26)30/h10-11,14-17,22-23H,4-9,12-13,18-21H2,1-3H3/q+1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 4.90E+3n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q28C9TQN
More data for this
Ligand-Target Pair
X-box-binding protein 1


(Homo sapiens (Human))
BDBM55784
PNG
(1-[2-[2-(2,4-diamylphenoxy)ethoxy]ethyl]-3-methyl-...)
Show SMILES CCCCCc1ccc(OCCOCCn2c[n+](C)c3ccccc23)c(CCCCC)c1
Show InChI InChI=1S/C28H41N2O2/c1-4-6-8-12-24-16-17-28(25(22-24)13-9-7-5-2)32-21-20-31-19-18-30-23-29(3)26-14-10-11-15-27(26)30/h10-11,14-17,22-23H,4-9,12-13,18-21H2,1-3H3/q+1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 6.37E+3n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
Neutrophil cytosol factor 1 [S99G]


(Homo sapiens (Human))
BDBM55784
PNG
(1-[2-[2-(2,4-diamylphenoxy)ethoxy]ethyl]-3-methyl-...)
Show SMILES CCCCCc1ccc(OCCOCCn2c[n+](C)c3ccccc23)c(CCCCC)c1
Show InChI InChI=1S/C28H41N2O2/c1-4-6-8-12-24-16-17-28(25(22-24)13-9-7-5-2)32-21-20-31-19-18-30-23-29(3)26-14-10-11-15-27(26)30/h10-11,14-17,22-23H,4-9,12-13,18-21H2,1-3H3/q+1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 2.23E+4n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Susan Smith, Emory Univers...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2M90723
More data for this
Ligand-Target Pair
Streptokinase A


(Streptococcus pyogenes M1 GAS)
BDBM55784
PNG
(1-[2-[2-(2,4-diamylphenoxy)ethoxy]ethyl]-3-methyl-...)
Show SMILES CCCCCc1ccc(OCCOCCn2c[n+](C)c3ccccc23)c(CCCCC)c1
Show InChI InChI=1S/C28H41N2O2/c1-4-6-8-12-24-16-17-28(25(22-24)13-9-7-5-2)32-21-20-31-19-18-30-23-29(3)26-14-10-11-15-27(26)30/h10-11,14-17,22-23H,4-9,12-13,18-21H2,1-3H3/q+1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/an/an/a 1.35E+4n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: Group A streptococcus, GAS, streptokinase, expression, virulence, inhibition, dose response, EC50 Assay Overview: The goal of this assa...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2736PBV
More data for this
Ligand-Target Pair