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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 372.4
BDBM67993
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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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM67993
PNG
((Z)-3-(1,3-diphenyl-4-pyrazolyl)-N-(2-thiazolyl)-2...)
Show SMILES O=C(Nc1nccs1)\C=C/c1cn(nc1-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C21H16N4OS/c26-19(23-21-22-13-14-27-21)12-11-17-15-25(18-9-5-2-6-10-18)24-20(17)16-7-3-1-4-8-16/h1-15H,(H,22,23,26)/b12-11-
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem

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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
X-box-binding protein 1


(Homo sapiens (Human))
BDBM67993
PNG
((Z)-3-(1,3-diphenyl-4-pyrazolyl)-N-(2-thiazolyl)-2...)
Show SMILES O=C(Nc1nccs1)\C=C/c1cn(nc1-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C21H16N4OS/c26-19(23-21-22-13-14-27-21)12-11-17-15-25(18-9-5-2-6-10-18)24-20(17)16-7-3-1-4-8-16/h1-15H,(H,22,23,26)/b12-11-
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
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PC cid
PC sid
UniChem

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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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM67993
PNG
((Z)-3-(1,3-diphenyl-4-pyrazolyl)-N-(2-thiazolyl)-2...)
Show SMILES O=C(Nc1nccs1)\C=C/c1cn(nc1-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C21H16N4OS/c26-19(23-21-22-13-14-27-21)12-11-17-15-25(18-9-5-2-6-10-18)24-20(17)16-7-3-1-4-8-16/h1-15H,(H,22,23,26)/b12-11-
KEGG

UniProtKB/SwissProt

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/Q28C9TQN
More data for this
Ligand-Target Pair
ADP-ribosylation factor GTPase-activating protein 1


(Rattus norvegicus)
BDBM67993
PNG
((Z)-3-(1,3-diphenyl-4-pyrazolyl)-N-(2-thiazolyl)-2...)
Show SMILES O=C(Nc1nccs1)\C=C/c1cn(nc1-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C21H16N4OS/c26-19(23-21-22-13-14-27-21)12-11-17-15-25(18-9-5-2-6-10-18)24-20(17)16-7-3-1-4-8-16/h1-15H,(H,22,23,26)/b12-11-
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
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PC cid
PC sid
UniChem

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PCBioAssay
n/an/a 3.21E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2Q52N82
More data for this
Ligand-Target Pair