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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 280.2
BDBM68041
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 4 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)
BDBM68041
PNG
((E)-2-(1H-Benzoimidazol-2-yl)-3-(5-nitro-furan-2-y...)
Show SMILES [O-][N+](=O)c1ccc(\C=C(/C#N)c2nc3ccccc3[nH]2)o1
Show InChI InChI=1S/C14H8N4O3/c15-8-9(7-10-5-6-13(21-10)18(19)20)14-16-11-3-1-2-4-12(11)17-14/h1-7H,(H,16,17)/b9-7+
KEGG

UniProtKB/SwissProt

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UniChem

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PCBioAssay
n/an/a 2.55E+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)
BDBM68041
PNG
((E)-2-(1H-Benzoimidazol-2-yl)-3-(5-nitro-furan-2-y...)
Show SMILES [O-][N+](=O)c1ccc(\C=C(/C#N)c2nc3ccccc3[nH]2)o1
Show InChI InChI=1S/C14H8N4O3/c15-8-9(7-10-5-6-13(21-10)18(19)20)14-16-11-3-1-2-4-12(11)17-14/h1-7H,(H,16,17)/b9-7+
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem

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PCBioAssay
n/an/a 2.55E+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))
BDBM68041
PNG
((E)-2-(1H-Benzoimidazol-2-yl)-3-(5-nitro-furan-2-y...)
Show SMILES [O-][N+](=O)c1ccc(\C=C(/C#N)c2nc3ccccc3[nH]2)o1
Show InChI InChI=1S/C14H8N4O3/c15-8-9(7-10-5-6-13(21-10)18(19)20)14-16-11-3-1-2-4-12(11)17-14/h1-7H,(H,16,17)/b9-7+
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
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PC cid
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UniChem

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PCBioAssay
n/an/a 4.83E+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
RecBCD enzyme subunit RecD


(Escherichia coli str. K-12 substr. MG1655)
BDBM68041
PNG
((E)-2-(1H-Benzoimidazol-2-yl)-3-(5-nitro-furan-2-y...)
Show SMILES [O-][N+](=O)c1ccc(\C=C(/C#N)c2nc3ccccc3[nH]2)o1
Show InChI InChI=1S/C14H8N4O3/c15-8-9(7-10-5-6-13(21-10)18(19)20)14-16-11-3-1-2-4-12(11)17-14/h1-7H,(H,16,17)/b9-7+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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PCBioAssay
n/an/a>1.19E+5n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair