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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 422.1
BDBM63246
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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
X-box-binding protein 1


(Homo sapiens (Human))
BDBM63246
PNG
(2-(2,6-dichlorophenyl)acetic acid [2-keto-2-[4-(tr...)
Show SMILES FC(F)(F)Oc1ccc(NC(=O)COC(=O)Cc2c(Cl)cccc2Cl)cc1
Show InChI InChI=1S/C17H12Cl2F3NO4/c18-13-2-1-3-14(19)12(13)8-16(25)26-9-15(24)23-10-4-6-11(7-5-10)27-17(20,21)22/h1-7H,8-9H2,(H,23,24)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem
PCBioAssay
n/an/a 1.18E+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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM63246
PNG
(2-(2,6-dichlorophenyl)acetic acid [2-keto-2-[4-(tr...)
Show SMILES FC(F)(F)Oc1ccc(NC(=O)COC(=O)Cc2c(Cl)cccc2Cl)cc1
Show InChI InChI=1S/C17H12Cl2F3NO4/c18-13-2-1-3-14(19)12(13)8-16(25)26-9-15(24)23-10-4-6-11(7-5-10)27-17(20,21)22/h1-7H,8-9H2,(H,23,24)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
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/Q28C9TQN
More data for this
Ligand-Target Pair
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM63246
PNG
(2-(2,6-dichlorophenyl)acetic acid [2-keto-2-[4-(tr...)
Show SMILES FC(F)(F)Oc1ccc(NC(=O)COC(=O)Cc2c(Cl)cccc2Cl)cc1
Show InChI InChI=1S/C17H12Cl2F3NO4/c18-13-2-1-3-14(19)12(13)8-16(25)26-9-15(24)23-10-4-6-11(7-5-10)27-17(20,21)22/h1-7H,8-9H2,(H,23,24)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
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 (2010)


BindingDB Entry DOI: 10.7270/Q2PC30VZ
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Mus musculus)
BDBM63246
PNG
(2-(2,6-dichlorophenyl)acetic acid [2-keto-2-[4-(tr...)
Show SMILES FC(F)(F)Oc1ccc(NC(=O)COC(=O)Cc2c(Cl)cccc2Cl)cc1
Show InChI InChI=1S/C17H12Cl2F3NO4/c18-13-2-1-3-14(19)12(13)8-16(25)26-9-15(24)23-10-4-6-11(7-5-10)27-17(20,21)22/h1-7H,8-9H2,(H,23,24)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/an/an/a>1.95E+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: Modified NIH3T3, transformed to express firefly...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2MW2FKX
More data for this
Ligand-Target Pair