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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 388.4
BDBM67898
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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
X-box-binding protein 1


(Homo sapiens (Human))
BDBM67898
PNG
(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid...)
Show SMILES CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1C
Show InChI InChI=1S/C20H24N2O6/c1-7-27-19(25)16-10(3)17(21-12(16)5)14(24)8-28-20(26)18-9(2)15(13(6)23)11(4)22-18/h21-22H,7-8H2,1-6H3
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem
PCBioAssay
n/an/a 860n/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)
BDBM67898
PNG
(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid...)
Show SMILES CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1C
Show InChI InChI=1S/C20H24N2O6/c1-7-27-19(25)16-10(3)17(21-12(16)5)14(24)8-28-20(26)18-9(2)15(13(6)23)11(4)22-18/h21-22H,7-8H2,1-6H3
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/a 6.20E+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)
BDBM67898
PNG
(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid...)
Show SMILES CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1C
Show InChI InChI=1S/C20H24N2O6/c1-7-27-19(25)16-10(3)17(21-12(16)5)14(24)8-28-20(26)18-9(2)15(13(6)23)11(4)22-18/h21-22H,7-8H2,1-6H3
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/a 6.20E+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