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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 401.5
BDBM47358

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

Found 10 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
G-protein coupled receptor 55


(Homo sapiens (Human))
BDBM47358
PNG
(MLS001005680 | N,N-dimethyl-4-[(E)-2-(4-phenyl-3-b...)
Show SMILES CN(C)c1ccc(\C=C\c2ccc3c(ccc4ccccc34)[n+]2-c2ccccc2)cc1
Show InChI InChI=1S/C29H25N2/c1-30(2)24-16-12-22(13-17-24)14-18-26-19-20-28-27-11-7-6-8-23(27)15-21-29(28)31(26)25-9-4-3-5-10-25/h3-21H,1-2H3/q+1
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n/an/a 699n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2348HSG
More data for this
Ligand-Target Pair
X-box-binding protein 1


(Homo sapiens (Human))
BDBM47358
PNG
(MLS001005680 | N,N-dimethyl-4-[(E)-2-(4-phenyl-3-b...)
Show SMILES CN(C)c1ccc(\C=C\c2ccc3c(ccc4ccccc34)[n+]2-c2ccccc2)cc1
Show InChI InChI=1S/C29H25N2/c1-30(2)24-16-12-22(13-17-24)14-18-26-19-20-28-27-11-7-6-8-23(27)15-21-29(28)31(26)25-9-4-3-5-10-25/h3-21H,1-2H3/q+1
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n/an/a 2.05E+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
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM47358
PNG
(MLS001005680 | N,N-dimethyl-4-[(E)-2-(4-phenyl-3-b...)
Show SMILES CN(C)c1ccc(\C=C\c2ccc3c(ccc4ccccc34)[n+]2-c2ccccc2)cc1
Show InChI InChI=1S/C29H25N2/c1-30(2)24-16-12-22(13-17-24)14-18-26-19-20-28-27-11-7-6-8-23(27)15-21-29(28)31(26)25-9-4-3-5-10-25/h3-21H,1-2H3/q+1
PDB
MMDB

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n/an/a 4.64E+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: Nikolovska-Coleska, Univer...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM47358
PNG
(MLS001005680 | N,N-dimethyl-4-[(E)-2-(4-phenyl-3-b...)
Show SMILES CN(C)c1ccc(\C=C\c2ccc3c(ccc4ccccc34)[n+]2-c2ccccc2)cc1
Show InChI InChI=1S/C29H25N2/c1-30(2)24-16-12-22(13-17-24)14-18-26-19-20-28-27-11-7-6-8-23(27)15-21-29(28)31(26)25-9-4-3-5-10-25/h3-21H,1-2H3/q+1
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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)
BDBM47358
PNG
(MLS001005680 | N,N-dimethyl-4-[(E)-2-(4-phenyl-3-b...)
Show SMILES CN(C)c1ccc(\C=C\c2ccc3c(ccc4ccccc34)[n+]2-c2ccccc2)cc1
Show InChI InChI=1S/C29H25N2/c1-30(2)24-16-12-22(13-17-24)14-18-26-19-20-28-27-11-7-6-8-23(27)15-21-29(28)31(26)25-9-4-3-5-10-25/h3-21H,1-2H3/q+1
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UniChem
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n/an/a>1.00E+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: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q28C9TQN
More data for this
Ligand-Target Pair
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase


(Plasmodium falciparum 3D7)
BDBM47358
PNG
(MLS001005680 | N,N-dimethyl-4-[(E)-2-(4-phenyl-3-b...)
Show SMILES CN(C)c1ccc(\C=C\c2ccc3c(ccc4ccccc34)[n+]2-c2ccccc2)cc1
Show InChI InChI=1S/C29H25N2/c1-30(2)24-16-12-22(13-17-24)14-18-26-19-20-28-27-11-7-6-8-23(27)15-21-29(28)31(26)25-9-4-3-5-10-25/h3-21H,1-2H3/q+1
UniProtKB/TrEMBL

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n/an/a 2.10E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego CA...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2ZS2TZG
More data for this
Ligand-Target Pair
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase


(Plasmodium falciparum 3D7)
BDBM47358
PNG
(MLS001005680 | N,N-dimethyl-4-[(E)-2-(4-phenyl-3-b...)
Show SMILES CN(C)c1ccc(\C=C\c2ccc3c(ccc4ccccc34)[n+]2-c2ccccc2)cc1
Show InChI InChI=1S/C29H25N2/c1-30(2)24-16-12-22(13-17-24)14-18-26-19-20-28-27-11-7-6-8-23(27)15-21-29(28)31(26)25-9-4-3-5-10-25/h3-21H,1-2H3/q+1
UniProtKB/TrEMBL

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n/an/a 4.43E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego CA...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q23T9FQ1
More data for this
Ligand-Target Pair
Eukaryotic translation initiation factor 4 gamma 1


(Homo sapiens (Human))
BDBM47358
PNG
(MLS001005680 | N,N-dimethyl-4-[(E)-2-(4-phenyl-3-b...)
Show SMILES CN(C)c1ccc(\C=C\c2ccc3c(ccc4ccccc34)[n+]2-c2ccccc2)cc1
Show InChI InChI=1S/C29H25N2/c1-30(2)24-16-12-22(13-17-24)14-18-26-19-20-28-27-11-7-6-8-23(27)15-21-29(28)31(26)25-9-4-3-5-10-25/h3-21H,1-2H3/q+1
PDB

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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation NIH Molecular Libraries Screening Centers Network [MLSC...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2RN3686
More data for this
Ligand-Target Pair
Glucose-6-phosphate 1-dehydrogenase


(Homo sapiens (Human))
BDBM47358
PNG
(MLS001005680 | N,N-dimethyl-4-[(E)-2-(4-phenyl-3-b...)
Show SMILES CN(C)c1ccc(\C=C\c2ccc3c(ccc4ccccc34)[n+]2-c2ccccc2)cc1
Show InChI InChI=1S/C29H25N2/c1-30(2)24-16-12-22(13-17-24)14-18-26-19-20-28-27-11-7-6-8-23(27)15-21-29(28)31(26)25-9-4-3-5-10-25/h3-21H,1-2H3/q+1
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UniProtKB/SwissProt

antibodypedia
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UniChem
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n/an/a>8.00E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego CA...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2V12389
More data for this
Ligand-Target Pair
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase


(Plasmodium falciparum 3D7)
BDBM47358
PNG
(MLS001005680 | N,N-dimethyl-4-[(E)-2-(4-phenyl-3-b...)
Show SMILES CN(C)c1ccc(\C=C\c2ccc3c(ccc4ccccc34)[n+]2-c2ccccc2)cc1
Show InChI InChI=1S/C29H25N2/c1-30(2)24-16-12-22(13-17-24)14-18-26-19-20-28-27-11-7-6-8-23(27)15-21-29(28)31(26)25-9-4-3-5-10-25/h3-21H,1-2H3/q+1
UniProtKB/TrEMBL

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UniChem
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n/an/a>8.00E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego CA...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q27H1H3W
More data for this
Ligand-Target Pair