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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 474.2
BDBM67866
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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)
BDBM67866
PNG
(2-[3-(3,4-dichlorophenyl)-1-({1-ethyl-4-nitro-1H-p...)
Show SMILES CCn1cc(c(n1)C(=O)N1N=C(CC1c1ccccc1O)c1ccc(Cl)c(Cl)c1)[N+]([O-])=O |c:11|
Show InChI InChI=1S/C21H17Cl2N5O4/c1-2-26-11-18(28(31)32)20(25-26)21(30)27-17(13-5-3-4-6-19(13)29)10-16(24-27)12-7-8-14(22)15(23)9-12/h3-9,11,17,29H,2,10H2,1H3
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem
PCBioAssay
n/an/a 3.85E+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)
BDBM67866
PNG
(2-[3-(3,4-dichlorophenyl)-1-({1-ethyl-4-nitro-1H-p...)
Show SMILES CCn1cc(c(n1)C(=O)N1N=C(CC1c1ccccc1O)c1ccc(Cl)c(Cl)c1)[N+]([O-])=O |c:11|
Show InChI InChI=1S/C21H17Cl2N5O4/c1-2-26-11-18(28(31)32)20(25-26)21(30)27-17(13-5-3-4-6-19(13)29)10-16(24-27)12-7-8-14(22)15(23)9-12/h3-9,11,17,29H,2,10H2,1H3
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/a 3.85E+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))
BDBM67866
PNG
(2-[3-(3,4-dichlorophenyl)-1-({1-ethyl-4-nitro-1H-p...)
Show SMILES CCn1cc(c(n1)C(=O)N1N=C(CC1c1ccccc1O)c1ccc(Cl)c(Cl)c1)[N+]([O-])=O |c:11|
Show InChI InChI=1S/C21H17Cl2N5O4/c1-2-26-11-18(28(31)32)20(25-26)21(30)27-17(13-5-3-4-6-19(13)29)10-16(24-27)12-7-8-14(22)15(23)9-12/h3-9,11,17,29H,2,10H2,1H3
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
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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/Q2NK3CGB
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Mus musculus)
BDBM67866
PNG
(2-[3-(3,4-dichlorophenyl)-1-({1-ethyl-4-nitro-1H-p...)
Show SMILES CCn1cc(c(n1)C(=O)N1N=C(CC1c1ccccc1O)c1ccc(Cl)c(Cl)c1)[N+]([O-])=O |c:11|
Show InChI InChI=1S/C21H17Cl2N5O4/c1-2-26-11-18(28(31)32)20(25-26)21(30)27-17(13-5-3-4-6-19(13)29)10-16(24-27)12-7-8-14(22)15(23)9-12/h3-9,11,17,29H,2,10H2,1H3
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

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