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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 423.9
BDBM62224
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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)
BDBM62224
PNG
((4,5-dibromo-6-oxopyridazin-1-yl)methyl 2,6-difluo...)
Show SMILES Fc1cccc(F)c1C(=O)OCn1ncc(Br)c(Br)c1=O
Show InChI InChI=1S/C12H6Br2F2N2O3/c13-6-4-17-18(11(19)10(6)14)5-21-12(20)9-7(15)2-1-3-8(9)16/h1-4H,5H2
KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem

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PCBioAssay
n/an/a 690n/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)
BDBM62224
PNG
((4,5-dibromo-6-oxopyridazin-1-yl)methyl 2,6-difluo...)
Show SMILES Fc1cccc(F)c1C(=O)OCn1ncc(Br)c(Br)c1=O
Show InChI InChI=1S/C12H6Br2F2N2O3/c13-6-4-17-18(11(19)10(6)14)5-21-12(20)9-7(15)2-1-3-8(9)16/h1-4H,5H2
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem

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PCBioAssay
n/an/a 690n/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))
BDBM62224
PNG
((4,5-dibromo-6-oxopyridazin-1-yl)methyl 2,6-difluo...)
Show SMILES Fc1cccc(F)c1C(=O)OCn1ncc(Br)c(Br)c1=O
Show InChI InChI=1S/C12H6Br2F2N2O3/c13-6-4-17-18(11(19)10(6)14)5-21-12(20)9-7(15)2-1-3-8(9)16/h1-4H,5H2
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
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PC cid
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UniChem

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PCBioAssay
n/an/a 3.10E+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
Sphingosine 1-phosphate receptor 4


(Homo sapiens (Human))
BDBM62224
PNG
((4,5-dibromo-6-oxopyridazin-1-yl)methyl 2,6-difluo...)
Show SMILES Fc1cccc(F)c1C(=O)OCn1ncc(Br)c(Br)c1=O
Show InChI InChI=1S/C12H6Br2F2N2O3/c13-6-4-17-18(11(19)10(6)14)5-21-12(20)9-7(15)2-1-3-8(9)16/h1-4H,5H2
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem

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PCBioAssay
n/an/a 8.88E+4n/an/an/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 (SRISMC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2319TBQ
More data for this
Ligand-Target Pair
Vacuolar aminopeptidase 1


(Saccharomyces cerevisiae)
BDBM62224
PNG
((4,5-dibromo-6-oxopyridazin-1-yl)methyl 2,6-difluo...)
Show SMILES Fc1cccc(F)c1C(=O)OCn1ncc(Br)c(Br)c1=O
Show InChI InChI=1S/C12H6Br2F2N2O3/c13-6-4-17-18(11(19)10(6)14)5-21-12(20)9-7(15)2-1-3-8(9)16/h1-4H,5H2
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/an/an/a 1.69E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1R03 MH086450-01 Project Title: Chemical Screen of TOR pathway GFP fusion proteins in S. ...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q21R6P02
More data for this
Ligand-Target Pair