BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 452.5
BDBM67998
Purchase

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))
BDBM67998
PNG
((E)-2-cyano-N-(2,3-dimethylphenyl)-3-[1-[2-(2-fura...)
Show SMILES Cc1cccc(NC(=O)C(=C\c2cn(CC(=O)NCc3ccco3)c3ccccc23)\C#N)c1C
Show InChI InChI=1S/C27H24N4O3/c1-18-7-5-10-24(19(18)2)30-27(33)20(14-28)13-21-16-31(25-11-4-3-9-23(21)25)17-26(32)29-15-22-8-6-12-34-22/h3-13,16H,15,17H2,1-2H3,(H,29,32)(H,30,33)/b20-13+
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 160n/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)
BDBM67998
PNG
((E)-2-cyano-N-(2,3-dimethylphenyl)-3-[1-[2-(2-fura...)
Show SMILES Cc1cccc(NC(=O)C(=C\c2cn(CC(=O)NCc3ccco3)c3ccccc23)\C#N)c1C
Show InChI InChI=1S/C27H24N4O3/c1-18-7-5-10-24(19(18)2)30-27(33)20(14-28)13-21-16-31(25-11-4-3-9-23(21)25)17-26(32)29-15-22-8-6-12-34-22/h3-13,16H,15,17H2,1-2H3,(H,29,32)(H,30,33)/b20-13+
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 7.50E+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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM67998
PNG
((E)-2-cyano-N-(2,3-dimethylphenyl)-3-[1-[2-(2-fura...)
Show SMILES Cc1cccc(NC(=O)C(=C\c2cn(CC(=O)NCc3ccco3)c3ccccc23)\C#N)c1C
Show InChI InChI=1S/C27H24N4O3/c1-18-7-5-10-24(19(18)2)30-27(33)20(14-28)13-21-16-31(25-11-4-3-9-23(21)25)17-26(32)29-15-22-8-6-12-34-22/h3-13,16H,15,17H2,1-2H3,(H,29,32)(H,30,33)/b20-13+
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 7.50E+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
SUMO-conjugating enzyme UBC9


(Homo sapiens (Human))
BDBM67998
PNG
((E)-2-cyano-N-(2,3-dimethylphenyl)-3-[1-[2-(2-fura...)
Show SMILES Cc1cccc(NC(=O)C(=C\c2cn(CC(=O)NCc3ccco3)c3ccccc23)\C#N)c1C
Show InChI InChI=1S/C27H24N4O3/c1-18-7-5-10-24(19(18)2)30-27(33)20(14-28)13-21-16-31(25-11-4-3-9-23(21)25)17-26(32)29-15-22-8-6-12-34-22/h3-13,16H,15,17H2,1-2H3,(H,29,32)(H,30,33)/b20-13+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 3.62E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2V986G8
More data for this
Ligand-Target Pair