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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 537.6
BDBM51293

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))
BDBM51293
PNG
(4-methoxybenzoic acid [2-benzyl-3-butyl-5-(2-furyl...)
Show SMILES CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1Cc1ccccc1 |c:6,33,t:4|
Show InChI InChI=1S/C33H31NO6/c1-4-5-12-24-19-26-27(21-34(24)20-22-10-7-6-8-11-22)30(35)33(2,31(36)29(26)28-13-9-18-39-28)40-32(37)23-14-16-25(38-3)17-15-23/h6-11,13-19,21H,4-5,12,20H2,1-3H3
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 1.31E+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)
BDBM51293
PNG
(4-methoxybenzoic acid [2-benzyl-3-butyl-5-(2-furyl...)
Show SMILES CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1Cc1ccccc1 |c:6,33,t:4|
Show InChI InChI=1S/C33H31NO6/c1-4-5-12-24-19-26-27(21-34(24)20-22-10-7-6-8-11-22)30(35)33(2,31(36)29(26)28-13-9-18-39-28)40-32(37)23-14-16-25(38-3)17-15-23/h6-11,13-19,21H,4-5,12,20H2,1-3H3
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 2.28E+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)
BDBM51293
PNG
(4-methoxybenzoic acid [2-benzyl-3-butyl-5-(2-furyl...)
Show SMILES CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1Cc1ccccc1 |c:6,33,t:4|
Show InChI InChI=1S/C33H31NO6/c1-4-5-12-24-19-26-27(21-34(24)20-22-10-7-6-8-11-22)30(35)33(2,31(36)29(26)28-13-9-18-39-28)40-32(37)23-14-16-25(38-3)17-15-23/h6-11,13-19,21H,4-5,12,20H2,1-3H3
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 2.28E+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
Glycoprotein 42


(Human herpesvirus 4 type 2)
BDBM51293
PNG
(4-methoxybenzoic acid [2-benzyl-3-butyl-5-(2-furyl...)
Show SMILES CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1Cc1ccccc1 |c:6,33,t:4|
Show InChI InChI=1S/C33H31NO6/c1-4-5-12-24-19-26-27(21-34(24)20-22-10-7-6-8-11-22)30(35)33(2,31(36)29(26)28-13-9-18-39-28)40-32(37)23-14-16-25(38-3)17-15-23/h6-11,13-19,21H,4-5,12,20H2,1-3H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 2.45E+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: Theodore Jardetzky; Northw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2057DCW
More data for this
Ligand-Target Pair