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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 399.3
BDBM54739

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 6 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)
BDBM54739
PNG
(3-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-(4-m...)
Show SMILES COc1ccc(cc1)-n1c(O)cc(Sc2nnnn2-c2ccc(F)cc2)c1O
Show InChI InChI=1S/C18H14FN5O3S/c1-27-14-8-6-12(7-9-14)23-16(25)10-15(17(23)26)28-18-20-21-22-24(18)13-4-2-11(19)3-5-13/h2-10,25-26H,1H3
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 310n/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)
BDBM54739
PNG
(3-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-(4-m...)
Show SMILES COc1ccc(cc1)-n1c(O)cc(Sc2nnnn2-c2ccc(F)cc2)c1O
Show InChI InChI=1S/C18H14FN5O3S/c1-27-14-8-6-12(7-9-14)23-16(25)10-15(17(23)26)28-18-20-21-22-24(18)13-4-2-11(19)3-5-13/h2-10,25-26H,1H3
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 310n/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
Amyloid-beta A4 precursor protein-binding family A member 1


(Rattus norvegicus)
BDBM54739
PNG
(3-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-(4-m...)
Show SMILES COc1ccc(cc1)-n1c(O)cc(Sc2nnnn2-c2ccc(F)cc2)c1O
Show InChI InChI=1S/C18H14FN5O3S/c1-27-14-8-6-12(7-9-14)23-16(25)10-15(17(23)26)28-18-20-21-22-24(18)13-4-2-11(19)3-5-13/h2-10,25-26H,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 3.95E+3n/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, C...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20P0XFH
More data for this
Ligand-Target Pair
X-box-binding protein 1


(Homo sapiens (Human))
BDBM54739
PNG
(3-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-(4-m...)
Show SMILES COc1ccc(cc1)-n1c(O)cc(Sc2nnnn2-c2ccc(F)cc2)c1O
Show InChI InChI=1S/C18H14FN5O3S/c1-27-14-8-6-12(7-9-14)23-16(25)10-15(17(23)26)28-18-20-21-22-24(18)13-4-2-11(19)3-5-13/h2-10,25-26H,1H3
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 5.58E+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
Voltage-dependent N-type calcium channel subunit alpha-1B


(Homo sapiens (Human))
BDBM54739
PNG
(3-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-(4-m...)
Show SMILES COc1ccc(cc1)-n1c(O)cc(Sc2nnnn2-c2ccc(F)cc2)c1O
Show InChI InChI=1S/C18H14FN5O3S/c1-27-14-8-6-12(7-9-14)23-16(25)10-15(17(23)26)28-18-20-21-22-24(18)13-4-2-11(19)3-5-13/h2-10,25-26H,1H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 1.10E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute Network...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2PZ578V
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Mus musculus)
BDBM54739
PNG
(3-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-(4-m...)
Show SMILES COc1ccc(cc1)-n1c(O)cc(Sc2nnnn2-c2ccc(F)cc2)c1O
Show InChI InChI=1S/C18H14FN5O3S/c1-27-14-8-6-12(7-9-14)23-16(25)10-15(17(23)26)28-18-20-21-22-24(18)13-4-2-11(19)3-5-13/h2-10,25-26H,1H3
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/an/an/a 1.71E+4n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: Heat Shock Factor-1 (HSF-1), Stress Response, MG132, NIH3T3, Luminescence Assay Overview: Confirmation testing of small molecules identifie...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2P55KXK
More data for this
Ligand-Target Pair