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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 347.3
BDBM61847
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 3 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
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM61847
PNG
((2,4-difluorophenyl)-[1-(5-nitro-2-pyridinyl)-4-pi...)
Show SMILES [O-][N+](=O)c1ccc(nc1)N1CCC(CC1)C(=O)c1ccc(F)cc1F
Show InChI InChI=1S/C17H15F2N3O3/c18-12-1-3-14(15(19)9-12)17(23)11-5-7-21(8-6-11)16-4-2-13(10-20-16)22(24)25/h1-4,9-11H,5-8H2
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UniProtKB/SwissProt

DrugBank
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PC cid
PC sid
UniChem
PCBioAssay
n/an/an/an/a 2.75E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2251GM6
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Mus musculus)
BDBM61847
PNG
((2,4-difluorophenyl)-[1-(5-nitro-2-pyridinyl)-4-pi...)
Show SMILES [O-][N+](=O)c1ccc(nc1)N1CCC(CC1)C(=O)c1ccc(F)cc1F
Show InChI InChI=1S/C17H15F2N3O3/c18-12-1-3-14(15(19)9-12)17(23)11-5-7-21(8-6-11)16-4-2-13(10-20-16)22(24)25/h1-4,9-11H,5-8H2
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem
PCBioAssay
n/an/an/an/a>2.60E+5n/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
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM61847
PNG
((2,4-difluorophenyl)-[1-(5-nitro-2-pyridinyl)-4-pi...)
Show SMILES [O-][N+](=O)c1ccc(nc1)N1CCC(CC1)C(=O)c1ccc(F)cc1F
Show InChI InChI=1S/C17H15F2N3O3/c18-12-1-3-14(15(19)9-12)17(23)11-5-7-21(8-6-11)16-4-2-13(10-20-16)22(24)25/h1-4,9-11H,5-8H2
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/an/an/a>3.54E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2SQ8XVD
More data for this
Ligand-Target Pair