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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 374.3
BDBM58976

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

Found 6 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)
BDBM58976
PNG
((4Z)-4-[[5-(4-methyl-2-nitro-phenyl)-2-furyl]methy...)
Show SMILES Cc1ccc(-c2ccc([CH+]c3c([n-]oc3=O)-c3ccccc3)o2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C21H14N2O5/c1-13-7-9-16(18(11-13)23(25)26)19-10-8-15(27-19)12-17-20(22-28-21(17)24)14-5-3-2-4-6-14/h2-12H,1H3
KEGG

UniProtKB/SwissProt

GoogleScholar
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UniChem

Similars

PCBioAssay
n/an/a 1.67E+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)
BDBM58976
PNG
((4Z)-4-[[5-(4-methyl-2-nitro-phenyl)-2-furyl]methy...)
Show SMILES Cc1ccc(-c2ccc([CH+]c3c([n-]oc3=O)-c3ccccc3)o2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C21H14N2O5/c1-13-7-9-16(18(11-13)23(25)26)19-10-8-15(27-19)12-17-20(22-28-21(17)24)14-5-3-2-4-6-14/h2-12H,1H3
KEGG

UniProtKB/SwissProt

GoogleScholar
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PC cid
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UniChem

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PCBioAssay
n/an/a 1.67E+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))
BDBM58976
PNG
((4Z)-4-[[5-(4-methyl-2-nitro-phenyl)-2-furyl]methy...)
Show SMILES Cc1ccc(-c2ccc([CH+]c3c([n-]oc3=O)-c3ccccc3)o2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C21H14N2O5/c1-13-7-9-16(18(11-13)23(25)26)19-10-8-15(27-19)12-17-20(22-28-21(17)24)14-5-3-2-4-6-14/h2-12H,1H3
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
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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
Voltage-dependent N-type calcium channel subunit alpha-1B


(Homo sapiens (Human))
BDBM58976
PNG
((4Z)-4-[[5-(4-methyl-2-nitro-phenyl)-2-furyl]methy...)
Show SMILES Cc1ccc(-c2ccc([CH+]c3c([n-]oc3=O)-c3ccccc3)o2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C21H14N2O5/c1-13-7-9-16(18(11-13)23(25)26)19-10-8-15(27-19)12-17-20(22-28-21(17)24)14-5-3-2-4-6-14/h2-12H,1H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
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UniChem

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PCBioAssay
n/an/a 1.05E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute Network...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2PZ578V
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Homo sapiens (Human))
BDBM58976
PNG
((4Z)-4-[[5-(4-methyl-2-nitro-phenyl)-2-furyl]methy...)
Show SMILES Cc1ccc(-c2ccc([CH+]c3c([n-]oc3=O)-c3ccccc3)o2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C21H14N2O5/c1-13-7-9-16(18(11-13)23(25)26)19-10-8-15(27-19)12-17-20(22-28-21(17)24)14-5-3-2-4-6-14/h2-12H,1H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/an/an/a 7.89E+3n/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 (2011)


BindingDB Entry DOI: 10.7270/Q22N50RJ
More data for this
Ligand-Target Pair
Large T antigen


(Simian virus 40)
BDBM58976
PNG
((4Z)-4-[[5-(4-methyl-2-nitro-phenyl)-2-furyl]methy...)
Show SMILES Cc1ccc(-c2ccc([CH+]c3c([n-]oc3=O)-c3ccccc3)o2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C21H14N2O5/c1-13-7-9-16(18(11-13)23(25)26)19-10-8-15(27-19)12-17-20(22-28-21(17)24)14-5-3-2-4-6-14/h2-12H,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
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PC cid
PC sid
UniChem

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PCBioAssay
n/an/an/an/a 3.75E+4n/an/an/an/a



Southern Research Specialized Biocontainment Screening Center

Curated by PubChem BioAssay


Assay Description
Southern Research's Specialized Biocontainment Screening Center (SRSBSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Librarie...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2ZK5F47
More data for this
Ligand-Target Pair