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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 348.4
BDBM68188
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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))
BDBM68188
PNG
(1-(4-tert-butylphenyl)-3-(2-methyl-5-phenyl-3-pyra...)
Show SMILES Cn1nc(cc1NC(=O)Nc1ccc(cc1)C(C)(C)C)-c1ccccc1
Show InChI InChI=1S/C21H24N4O/c1-21(2,3)16-10-12-17(13-11-16)22-20(26)23-19-14-18(24-25(19)4)15-8-6-5-7-9-15/h5-14H,1-4H3,(H2,22,23,26)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 830n/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)
BDBM68188
PNG
(1-(4-tert-butylphenyl)-3-(2-methyl-5-phenyl-3-pyra...)
Show SMILES Cn1nc(cc1NC(=O)Nc1ccc(cc1)C(C)(C)C)-c1ccccc1
Show InChI InChI=1S/C21H24N4O/c1-21(2,3)16-10-12-17(13-11-16)22-20(26)23-19-14-18(24-25(19)4)15-8-6-5-7-9-15/h5-14H,1-4H3,(H2,22,23,26)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 1.49E+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)
BDBM68188
PNG
(1-(4-tert-butylphenyl)-3-(2-methyl-5-phenyl-3-pyra...)
Show SMILES Cn1nc(cc1NC(=O)Nc1ccc(cc1)C(C)(C)C)-c1ccccc1
Show InChI InChI=1S/C21H24N4O/c1-21(2,3)16-10-12-17(13-11-16)22-20(26)23-19-14-18(24-25(19)4)15-8-6-5-7-9-15/h5-14H,1-4H3,(H2,22,23,26)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 1.49E+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
Mitochondrial import inner membrane translocase subunit TIM10


(Saccharomyces cerevisiae S288c)
BDBM68188
PNG
(1-(4-tert-butylphenyl)-3-(2-methyl-5-phenyl-3-pyra...)
Show SMILES Cn1nc(cc1NC(=O)Nc1ccc(cc1)C(C)(C)C)-c1ccccc1
Show InChI InChI=1S/C21H24N4O/c1-21(2,3)16-10-12-17(13-11-16)22-20(26)23-19-14-18(24-25(19)4)15-8-6-5-7-9-15/h5-14H,1-4H3,(H2,22,23,26)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 2.03E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute(SBMRI, San Diego, CA...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2F18X6W
More data for this
Ligand-Target Pair