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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 488.5
BDBM67707
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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)
BDBM67707
PNG
(2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)...)
Show SMILES CCOc1ccc2nc(NC(=O)CSc3nc4n(C)c(=O)n(C)c(=O)c4n3C(C)C)sc2c1
Show InChI InChI=1S/C21H24N6O4S2/c1-6-31-12-7-8-13-14(9-12)33-19(22-13)23-15(28)10-32-20-24-17-16(27(20)11(2)3)18(29)26(5)21(30)25(17)4/h7-9,11H,6,10H2,1-5H3,(H,22,23,28)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 900n/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)
BDBM67707
PNG
(2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)...)
Show SMILES CCOc1ccc2nc(NC(=O)CSc3nc4n(C)c(=O)n(C)c(=O)c4n3C(C)C)sc2c1
Show InChI InChI=1S/C21H24N6O4S2/c1-6-31-12-7-8-13-14(9-12)33-19(22-13)23-15(28)10-32-20-24-17-16(27(20)11(2)3)18(29)26(5)21(30)25(17)4/h7-9,11H,6,10H2,1-5H3,(H,22,23,28)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 900n/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))
BDBM67707
PNG
(2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)...)
Show SMILES CCOc1ccc2nc(NC(=O)CSc3nc4n(C)c(=O)n(C)c(=O)c4n3C(C)C)sc2c1
Show InChI InChI=1S/C21H24N6O4S2/c1-6-31-12-7-8-13-14(9-12)33-19(22-13)23-15(28)10-32-20-24-17-16(27(20)11(2)3)18(29)26(5)21(30)25(17)4/h7-9,11H,6,10H2,1-5H3,(H,22,23,28)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
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/Q2NK3CGB
More data for this
Ligand-Target Pair