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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 357.4
BDBM67931
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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)
BDBM67931
PNG
(2-[3-(4-ketocyclohexa-2,5-dien-1-ylidene)-4H-benzo...)
Show SMILES CCOC(=O)Cc1cc(nc2ccc3ccccc3c12)-c1ccc(O)cc1
Show InChI InChI=1S/C23H19NO3/c1-2-27-22(26)14-17-13-21(16-7-10-18(25)11-8-16)24-20-12-9-15-5-3-4-6-19(15)23(17)20/h3-13,25H,2,14H2,1H3
KEGG

UniProtKB/SwissProt

GoogleScholar
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PC cid
PC sid
UniChem
PCBioAssay
n/an/a 1.32E+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)
BDBM67931
PNG
(2-[3-(4-ketocyclohexa-2,5-dien-1-ylidene)-4H-benzo...)
Show SMILES CCOC(=O)Cc1cc(nc2ccc3ccccc3c12)-c1ccc(O)cc1
Show InChI InChI=1S/C23H19NO3/c1-2-27-22(26)14-17-13-21(16-7-10-18(25)11-8-16)24-20-12-9-15-5-3-4-6-19(15)23(17)20/h3-13,25H,2,14H2,1H3
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem
PCBioAssay
n/an/a 1.32E+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))
BDBM67931
PNG
(2-[3-(4-ketocyclohexa-2,5-dien-1-ylidene)-4H-benzo...)
Show SMILES CCOC(=O)Cc1cc(nc2ccc3ccccc3c12)-c1ccc(O)cc1
Show InChI InChI=1S/C23H19NO3/c1-2-27-22(26)14-17-13-21(16-7-10-18(25)11-8-16)24-20-12-9-15-5-3-4-6-19(15)23(17)20/h3-13,25H,2,14H2,1H3
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
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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
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))
BDBM67931
PNG
(2-[3-(4-ketocyclohexa-2,5-dien-1-ylidene)-4H-benzo...)
Show SMILES CCOC(=O)Cc1cc(nc2ccc3ccccc3c12)-c1ccc(O)cc1
Show InChI InChI=1S/C23H19NO3/c1-2-27-22(26)14-17-13-21(16-7-10-18(25)11-8-16)24-20-12-9-15-5-3-4-6-19(15)23(17)20/h3-13,25H,2,14H2,1H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem
PCBioAssay
n/an/an/an/a>1.16E+5n/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 (2010)


BindingDB Entry DOI: 10.7270/Q2Q23XQJ
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens (Human))
BDBM67931
PNG
(2-[3-(4-ketocyclohexa-2,5-dien-1-ylidene)-4H-benzo...)
Show SMILES CCOC(=O)Cc1cc(nc2ccc3ccccc3c12)-c1ccc(O)cc1
Show InChI InChI=1S/C23H19NO3/c1-2-27-22(26)14-17-13-21(16-7-10-18(25)11-8-16)24-20-12-9-15-5-3-4-6-19(15)23(17)20/h3-13,25H,2,14H2,1H3
PDB

KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/an/an/a 1.47E+3n/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 (2010)


BindingDB Entry DOI: 10.7270/Q2K93612
More data for this
Ligand-Target Pair