BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 443.4
BDBM66412
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))
BDBM66412
PNG
(MLS000579509 | N-(2,5-dimethylphenyl)-2-[3-(4-ethy...)
Show SMILES CCc1ccc(Oc2coc3cc(OCC(=O)Nc4cc(C)ccc4C)ccc3c2=O)cc1
Show InChI InChI=1S/C27H25NO5/c1-4-19-7-9-20(10-8-19)33-25-15-32-24-14-21(11-12-22(24)27(25)30)31-16-26(29)28-23-13-17(2)5-6-18(23)3/h5-15H,4,16H2,1-3H3,(H,28,29)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 3.61E+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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM66412
PNG
(MLS000579509 | N-(2,5-dimethylphenyl)-2-[3-(4-ethy...)
Show SMILES CCc1ccc(Oc2coc3cc(OCC(=O)Nc4cc(C)ccc4C)ccc3c2=O)cc1
Show InChI InChI=1S/C27H25NO5/c1-4-19-7-9-20(10-8-19)33-25-15-32-24-14-21(11-12-22(24)27(25)30)31-16-26(29)28-23-13-17(2)5-6-18(23)3/h5-15H,4,16H2,1-3H3,(H,28,29)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

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/Q28C9TQN
More data for this
Ligand-Target Pair
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM66412
PNG
(MLS000579509 | N-(2,5-dimethylphenyl)-2-[3-(4-ethy...)
Show SMILES CCc1ccc(Oc2coc3cc(OCC(=O)Nc4cc(C)ccc4C)ccc3c2=O)cc1
Show InChI InChI=1S/C27H25NO5/c1-4-19-7-9-20(10-8-19)33-25-15-32-24-14-21(11-12-22(24)27(25)30)31-16-26(29)28-23-13-17(2)5-6-18(23)3/h5-15H,4,16H2,1-3H3,(H,28,29)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

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 (2010)


BindingDB Entry DOI: 10.7270/Q2PC30VZ
More data for this
Ligand-Target Pair
Bcl-2-like protein 11


(Homo sapiens (Human))
BDBM66412
PNG
(MLS000579509 | N-(2,5-dimethylphenyl)-2-[3-(4-ethy...)
Show SMILES CCc1ccc(Oc2coc3cc(OCC(=O)Nc4cc(C)ccc4C)ccc3c2=O)cc1
Show InChI InChI=1S/C27H25NO5/c1-4-19-7-9-20(10-8-19)33-25-15-32-24-14-21(11-12-22(24)27(25)30)31-16-26(29)28-23-13-17(2)5-6-18(23)3/h5-15H,4,16H2,1-3H3,(H,28,29)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/an/an/a 3.74E+4n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: apoptosis, BH3 domain, Bcl2-A1, BIM, caspase, cancer Primary Collaborator: Todd Golub, Broad Institute, golub@broadinstitute.org Assay Over...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q24J0CKJ
More data for this
Ligand-Target Pair