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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 389.4
BDBM68067
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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))
BDBM68067
PNG
(2-methyl-N-[(Z)-[1-(3-methylbutyl)-2-oxidanylidene...)
Show SMILES CC(C)CCN1C(=O)\C(=N/NC(=O)c2c(C)nc3ccccn23)c2ccccc12
Show InChI InChI=1S/C22H23N5O2/c1-14(2)11-13-26-17-9-5-4-8-16(17)19(22(26)29)24-25-21(28)20-15(3)23-18-10-6-7-12-27(18)20/h4-10,12,14H,11,13H2,1-3H3,(H,25,28)/b24-19-
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
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PC cid
PC sid
UniChem
PCBioAssay
n/an/a 9.34E+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)
BDBM68067
PNG
(2-methyl-N-[(Z)-[1-(3-methylbutyl)-2-oxidanylidene...)
Show SMILES CC(C)CCN1C(=O)\C(=N/NC(=O)c2c(C)nc3ccccn23)c2ccccc12
Show InChI InChI=1S/C22H23N5O2/c1-14(2)11-13-26-17-9-5-4-8-16(17)19(22(26)29)24-25-21(28)20-15(3)23-18-10-6-7-12-27(18)20/h4-10,12,14H,11,13H2,1-3H3,(H,25,28)/b24-19-
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
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)
BDBM68067
PNG
(2-methyl-N-[(Z)-[1-(3-methylbutyl)-2-oxidanylidene...)
Show SMILES CC(C)CCN1C(=O)\C(=N/NC(=O)c2c(C)nc3ccccn23)c2ccccc12
Show InChI InChI=1S/C22H23N5O2/c1-14(2)11-13-26-17-9-5-4-8-16(17)19(22(26)29)24-25-21(28)20-15(3)23-18-10-6-7-12-27(18)20/h4-10,12,14H,11,13H2,1-3H3,(H,25,28)/b24-19-
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
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