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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 386.4
BDBM63711
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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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM63711
PNG
(MLS001002830 | N-[3-(dimethylsulfamoyl)-4-methyl-p...)
Show SMILES CN(C)S(=O)(=O)c1cc(NC(=O)c2cc3ccccc3oc2=O)ccc1C
Show InChI InChI=1S/C19H18N2O5S/c1-12-8-9-14(11-17(12)27(24,25)21(2)3)20-18(22)15-10-13-6-4-5-7-16(13)26-19(15)23/h4-11H,1-3H3,(H,20,22)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/a 450n/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)
BDBM63711
PNG
(MLS001002830 | N-[3-(dimethylsulfamoyl)-4-methyl-p...)
Show SMILES CN(C)S(=O)(=O)c1cc(NC(=O)c2cc3ccccc3oc2=O)ccc1C
Show InChI InChI=1S/C19H18N2O5S/c1-12-8-9-14(11-17(12)27(24,25)21(2)3)20-18(22)15-10-13-6-4-5-7-16(13)26-19(15)23/h4-11H,1-3H3,(H,20,22)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/a 450n/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))
BDBM63711
PNG
(MLS001002830 | N-[3-(dimethylsulfamoyl)-4-methyl-p...)
Show SMILES CN(C)S(=O)(=O)c1cc(NC(=O)c2cc3ccccc3oc2=O)ccc1C
Show InChI InChI=1S/C19H18N2O5S/c1-12-8-9-14(11-17(12)27(24,25)21(2)3)20-18(22)15-10-13-6-4-5-7-16(13)26-19(15)23/h4-11H,1-3H3,(H,20,22)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/a 2.94E+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
Heat shock factor protein 1


(Mus musculus)
BDBM63711
PNG
(MLS001002830 | N-[3-(dimethylsulfamoyl)-4-methyl-p...)
Show SMILES CN(C)S(=O)(=O)c1cc(NC(=O)c2cc3ccccc3oc2=O)ccc1C
Show InChI InChI=1S/C19H18N2O5S/c1-12-8-9-14(11-17(12)27(24,25)21(2)3)20-18(22)15-10-13-6-4-5-7-16(13)26-19(15)23/h4-11H,1-3H3,(H,20,22)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/an/an/a<160n/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