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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 355.4
BDBM42497

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)
BDBM42497
PNG
(MLS000521536 | N-[(3-nitrobenzylidene)amino]nonane...)
Show SMILES CCCCCCCCCS(=O)(=O)N[N-][CH+]c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C16H25N3O4S/c1-2-3-4-5-6-7-8-12-24(22,23)18-17-14-15-10-9-11-16(13-15)19(20)21/h9-11,13-14,18H,2-8,12H2,1H3
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PCBioAssay
n/an/a 5.14E+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)
BDBM42497
PNG
(MLS000521536 | N-[(3-nitrobenzylidene)amino]nonane...)
Show SMILES CCCCCCCCCS(=O)(=O)N[N-][CH+]c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C16H25N3O4S/c1-2-3-4-5-6-7-8-12-24(22,23)18-17-14-15-10-9-11-16(13-15)19(20)21/h9-11,13-14,18H,2-8,12H2,1H3
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PCBioAssay
n/an/a 5.14E+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))
BDBM42497
PNG
(MLS000521536 | N-[(3-nitrobenzylidene)amino]nonane...)
Show SMILES CCCCCCCCCS(=O)(=O)N[N-][CH+]c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C16H25N3O4S/c1-2-3-4-5-6-7-8-12-24(22,23)18-17-14-15-10-9-11-16(13-15)19(20)21/h9-11,13-14,18H,2-8,12H2,1H3
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PCBioAssay
n/an/a 6.64E+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: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM42497
PNG
(MLS000521536 | N-[(3-nitrobenzylidene)amino]nonane...)
Show SMILES CCCCCCCCCS(=O)(=O)N[N-][CH+]c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C16H25N3O4S/c1-2-3-4-5-6-7-8-12-24(22,23)18-17-14-15-10-9-11-16(13-15)19(20)21/h9-11,13-14,18H,2-8,12H2,1H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PCBioAssay
n/an/a>3.50E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2Q81BGP
More data for this
Ligand-Target Pair