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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 375.4
BDBM63381
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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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM63381
PNG
((5Z)-3-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-5-...)
Show SMILES CN(C)c1ccc(\C=C2/SC(=O)N(CCc3nnc(N)s3)C2=O)cc1
Show InChI InChI=1S/C16H17N5O2S2/c1-20(2)11-5-3-10(4-6-11)9-12-14(22)21(16(23)24-12)8-7-13-18-19-15(17)25-13/h3-6,9H,7-8H2,1-2H3,(H2,17,19)/b12-9-
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem
PCBioAssay
n/an/a 9.06E+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)
BDBM63381
PNG
((5Z)-3-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-5-...)
Show SMILES CN(C)c1ccc(\C=C2/SC(=O)N(CCc3nnc(N)s3)C2=O)cc1
Show InChI InChI=1S/C16H17N5O2S2/c1-20(2)11-5-3-10(4-6-11)9-12-14(22)21(16(23)24-12)8-7-13-18-19-15(17)25-13/h3-6,9H,7-8H2,1-2H3,(H2,17,19)/b12-9-
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem
PCBioAssay
n/an/a 9.06E+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
X-box-binding protein 1


(Homo sapiens (Human))
BDBM63381
PNG
((5Z)-3-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-5-...)
Show SMILES CN(C)c1ccc(\C=C2/SC(=O)N(CCc3nnc(N)s3)C2=O)cc1
Show InChI InChI=1S/C16H17N5O2S2/c1-20(2)11-5-3-10(4-6-11)9-12-14(22)21(16(23)24-12)8-7-13-18-19-15(17)25-13/h3-6,9H,7-8H2,1-2H3,(H2,17,19)/b12-9-
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
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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 (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
Insulin-degrading enzyme


(Homo sapiens (Human))
BDBM63381
PNG
((5Z)-3-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-5-...)
Show SMILES CN(C)c1ccc(\C=C2/SC(=O)N(CCc3nnc(N)s3)C2=O)cc1
Show InChI InChI=1S/C16H17N5O2S2/c1-20(2)11-5-3-10(4-6-11)9-12-14(22)21(16(23)24-12)8-7-13-18-19-15(17)25-13/h3-6,9H,7-8H2,1-2H3,(H2,17,19)/b12-9-
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem
PCBioAssay
n/an/a>5.59E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2416VHJ
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Mus musculus)
BDBM63381
PNG
((5Z)-3-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-5-...)
Show SMILES CN(C)c1ccc(\C=C2/SC(=O)N(CCc3nnc(N)s3)C2=O)cc1
Show InChI InChI=1S/C16H17N5O2S2/c1-20(2)11-5-3-10(4-6-11)9-12-14(22)21(16(23)24-12)8-7-13-18-19-15(17)25-13/h3-6,9H,7-8H2,1-2H3,(H2,17,19)/b12-9-
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/an/an/a 6.52E+3n/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: Modified NIH3T3, transformed to express firefly...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2MW2FKX
More data for this
Ligand-Target Pair