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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
BDBM68123
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 3 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)
BDBM68123
PNG
(5-(2-furanyl)-2-[(2-phenylanilino)methylidene]cycl...)
Show SMILES O=C1CC(CC(=O)C1=CNc1ccccc1-c1ccccc1)c1ccco1 |(7.08,.04,;8.41,.81,;8.41,2.35,;9.75,3.12,;11.08,2.35,;11.08,.81,;12.42,.04,;9.75,.04,;9.75,-1.5,;8.41,-2.27,;8.41,-3.81,;9.75,-4.58,;9.75,-6.12,;8.41,-6.89,;7.08,-6.12,;7.08,-4.58,;5.75,-3.81,;4.41,-4.58,;3.08,-3.81,;3.08,-2.27,;4.41,-1.5,;5.75,-2.27,;10.52,4.45,;9.89,5.86,;11.04,6.89,;12.37,6.12,;12.05,4.61,)|
Show InChI InChI=1S/C23H19NO3/c25-21-13-17(23-11-6-12-27-23)14-22(26)19(21)15-24-20-10-5-4-9-18(20)16-7-2-1-3-8-16/h1-12,15,17,24H,13-14H2/b19-15-
KEGG

UniProtKB/SwissProt

GoogleScholar
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PC cid
PC sid
UniChem
PCBioAssay
n/an/a 6.27E+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)
BDBM68123
PNG
(5-(2-furanyl)-2-[(2-phenylanilino)methylidene]cycl...)
Show SMILES O=C1CC(CC(=O)C1=CNc1ccccc1-c1ccccc1)c1ccco1 |(7.08,.04,;8.41,.81,;8.41,2.35,;9.75,3.12,;11.08,2.35,;11.08,.81,;12.42,.04,;9.75,.04,;9.75,-1.5,;8.41,-2.27,;8.41,-3.81,;9.75,-4.58,;9.75,-6.12,;8.41,-6.89,;7.08,-6.12,;7.08,-4.58,;5.75,-3.81,;4.41,-4.58,;3.08,-3.81,;3.08,-2.27,;4.41,-1.5,;5.75,-2.27,;10.52,4.45,;9.89,5.86,;11.04,6.89,;12.37,6.12,;12.05,4.61,)|
Show InChI InChI=1S/C23H19NO3/c25-21-13-17(23-11-6-12-27-23)14-22(26)19(21)15-24-20-10-5-4-9-18(20)16-7-2-1-3-8-16/h1-12,15,17,24H,13-14H2/b19-15-
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/a 6.27E+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))
BDBM68123
PNG
(5-(2-furanyl)-2-[(2-phenylanilino)methylidene]cycl...)
Show SMILES O=C1CC(CC(=O)C1=CNc1ccccc1-c1ccccc1)c1ccco1 |(7.08,.04,;8.41,.81,;8.41,2.35,;9.75,3.12,;11.08,2.35,;11.08,.81,;12.42,.04,;9.75,.04,;9.75,-1.5,;8.41,-2.27,;8.41,-3.81,;9.75,-4.58,;9.75,-6.12,;8.41,-6.89,;7.08,-6.12,;7.08,-4.58,;5.75,-3.81,;4.41,-4.58,;3.08,-3.81,;3.08,-2.27,;4.41,-1.5,;5.75,-2.27,;10.52,4.45,;9.89,5.86,;11.04,6.89,;12.37,6.12,;12.05,4.61,)|
Show InChI InChI=1S/C23H19NO3/c25-21-13-17(23-11-6-12-27-23)14-22(26)19(21)15-24-20-10-5-4-9-18(20)16-7-2-1-3-8-16/h1-12,15,17,24H,13-14H2/b19-15-
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
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/Q2NK3CGB
More data for this
Ligand-Target Pair