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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 380.8
BDBM34752
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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)
BDBM34752
PNG
(3-({7-[(4-chlorophenyl)thio]-4-nitro-2,1,3-benzoxa...)
Show SMILES OCCCNc1cc(Sc2ccc(Cl)cc2)c2nonc2c1[N+]([O-])=O
Show InChI InChI=1S/C15H13ClN4O4S/c16-9-2-4-10(5-3-9)25-12-8-11(17-6-1-7-21)15(20(22)23)14-13(12)18-24-19-14/h2-5,8,17,21H,1,6-7H2
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UniProtKB/SwissProt

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UniChem

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PCBioAssay
n/an/a 4.60E+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)
BDBM34752
PNG
(3-({7-[(4-chlorophenyl)thio]-4-nitro-2,1,3-benzoxa...)
Show SMILES OCCCNc1cc(Sc2ccc(Cl)cc2)c2nonc2c1[N+]([O-])=O
Show InChI InChI=1S/C15H13ClN4O4S/c16-9-2-4-10(5-3-9)25-12-8-11(17-6-1-7-21)15(20(22)23)14-13(12)18-24-19-14/h2-5,8,17,21H,1,6-7H2
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UniProtKB/SwissProt

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UniChem

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PCBioAssay
n/an/a 4.60E+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))
BDBM34752
PNG
(3-({7-[(4-chlorophenyl)thio]-4-nitro-2,1,3-benzoxa...)
Show SMILES OCCCNc1cc(Sc2ccc(Cl)cc2)c2nonc2c1[N+]([O-])=O
Show InChI InChI=1S/C15H13ClN4O4S/c16-9-2-4-10(5-3-9)25-12-8-11(17-6-1-7-21)15(20(22)23)14-13(12)18-24-19-14/h2-5,8,17,21H,1,6-7H2
PDB

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UniProtKB/SwissProt

antibodypedia
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UniChem

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PCBioAssay
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/Q2NK3CGB
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Homo sapiens (Human))
BDBM34752
PNG
(3-({7-[(4-chlorophenyl)thio]-4-nitro-2,1,3-benzoxa...)
Show SMILES OCCCNc1cc(Sc2ccc(Cl)cc2)c2nonc2c1[N+]([O-])=O
Show InChI InChI=1S/C15H13ClN4O4S/c16-9-2-4-10(5-3-9)25-12-8-11(17-6-1-7-21)15(20(22)23)14-13(12)18-24-19-14/h2-5,8,17,21H,1,6-7H2
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UniProtKB/SwissProt

antibodypedia
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UniChem

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PCBioAssay
n/an/a>5.00E+4n/an/an/an/a7.423



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
The purpose of this assay is to identify non-competititve inhibitors of human PMI. This is accomplished by using a G6PD- NADPH-coupled assay. In the ...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2CF9NFM
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Mus musculus)
BDBM34752
PNG
(3-({7-[(4-chlorophenyl)thio]-4-nitro-2,1,3-benzoxa...)
Show SMILES OCCCNc1cc(Sc2ccc(Cl)cc2)c2nonc2c1[N+]([O-])=O
Show InChI InChI=1S/C15H13ClN4O4S/c16-9-2-4-10(5-3-9)25-12-8-11(17-6-1-7-21)15(20(22)23)14-13(12)18-24-19-14/h2-5,8,17,21H,1,6-7H2
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
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PC cid
PC sid
UniChem

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PCBioAssay
n/an/an/an/a 4.81E+3n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: Heat Shock Factor-1 (HSF-1), Stress Response, MG132, NIH3T3, Luminescence Assay Overview: Confirmation testing of small molecules identifie...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2P55KXK
More data for this
Ligand-Target Pair