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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 448.4
BDBM67748
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 5 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))
BDBM67748
PNG
(2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-...)
Show SMILES Cc1cccc(OCc2nnc(SCc3nc4cc(ccc4c(=O)[nH]3)C(F)(F)F)o2)c1
Show InChI InChI=1S/C20H15F3N4O3S/c1-11-3-2-4-13(7-11)29-9-17-26-27-19(30-17)31-10-16-24-15-8-12(20(21,22)23)5-6-14(15)18(28)25-16/h2-8H,9-10H2,1H3,(H,24,25,28)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem
PCBioAssay
n/an/a 840n/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)
BDBM67748
PNG
(2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-...)
Show SMILES Cc1cccc(OCc2nnc(SCc3nc4cc(ccc4c(=O)[nH]3)C(F)(F)F)o2)c1
Show InChI InChI=1S/C20H15F3N4O3S/c1-11-3-2-4-13(7-11)29-9-17-26-27-19(30-17)31-10-16-24-15-8-12(20(21,22)23)5-6-14(15)18(28)25-16/h2-8H,9-10H2,1H3,(H,24,25,28)
KEGG

UniProtKB/SwissProt

GoogleScholar
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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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM67748
PNG
(2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-...)
Show SMILES Cc1cccc(OCc2nnc(SCc3nc4cc(ccc4c(=O)[nH]3)C(F)(F)F)o2)c1
Show InChI InChI=1S/C20H15F3N4O3S/c1-11-3-2-4-13(7-11)29-9-17-26-27-19(30-17)31-10-16-24-15-8-12(20(21,22)23)5-6-14(15)18(28)25-16/h2-8H,9-10H2,1H3,(H,24,25,28)
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
26S proteasome non-ATPase regulatory subunit 14


(Homo sapiens (Human))
BDBM67748
PNG
(2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-...)
Show SMILES Cc1cccc(OCc2nnc(SCc3nc4cc(ccc4c(=O)[nH]3)C(F)(F)F)o2)c1
Show InChI InChI=1S/C20H15F3N4O3S/c1-11-3-2-4-13(7-11)29-9-17-26-27-19(30-17)31-10-16-24-15-8-12(20(21,22)23)5-6-14(15)18(28)25-16/h2-8H,9-10H2,1H3,(H,24,25,28)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem
PCBioAssay
n/an/a 2.15E+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, La Jolla, CA...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2PC30Z9
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))
BDBM67748
PNG
(2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-...)
Show SMILES Cc1cccc(OCc2nnc(SCc3nc4cc(ccc4c(=O)[nH]3)C(F)(F)F)o2)c1
Show InChI InChI=1S/C20H15F3N4O3S/c1-11-3-2-4-13(7-11)29-9-17-26-27-19(30-17)31-10-16-24-15-8-12(20(21,22)23)5-6-14(15)18(28)25-16/h2-8H,9-10H2,1H3,(H,24,25,28)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/a 2.97E+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, La Jolla, CA...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2JM286J
More data for this
Ligand-Target Pair