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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 411.5
BDBM52406
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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))
BDBM52406
PNG
(4-[(5Z)-5-(4-ethylbenzylidene)-4-keto-2-thioxo-thi...)
Show SMILES CCc1ccc(\C=C2/SC(=S)N(CCCC(=O)Nc3ccccn3)C2=O)cc1
Show InChI InChI=1S/C21H21N3O2S2/c1-2-15-8-10-16(11-9-15)14-17-20(26)24(21(27)28-17)13-5-7-19(25)23-18-6-3-4-12-22-18/h3-4,6,8-12,14H,2,5,7,13H2,1H3,(H,22,23,25)/b17-14-
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UniProtKB/SwissProt

antibodypedia
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UniChem

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PCBioAssay
n/an/a 160n/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)
BDBM52406
PNG
(4-[(5Z)-5-(4-ethylbenzylidene)-4-keto-2-thioxo-thi...)
Show SMILES CCc1ccc(\C=C2/SC(=S)N(CCCC(=O)Nc3ccccn3)C2=O)cc1
Show InChI InChI=1S/C21H21N3O2S2/c1-2-15-8-10-16(11-9-15)14-17-20(26)24(21(27)28-17)13-5-7-19(25)23-18-6-3-4-12-22-18/h3-4,6,8-12,14H,2,5,7,13H2,1H3,(H,22,23,25)/b17-14-
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UniProtKB/SwissProt

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UniChem

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n/an/a 170n/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)
BDBM52406
PNG
(4-[(5Z)-5-(4-ethylbenzylidene)-4-keto-2-thioxo-thi...)
Show SMILES CCc1ccc(\C=C2/SC(=S)N(CCCC(=O)Nc3ccccn3)C2=O)cc1
Show InChI InChI=1S/C21H21N3O2S2/c1-2-15-8-10-16(11-9-15)14-17-20(26)24(21(27)28-17)13-5-7-19(25)23-18-6-3-4-12-22-18/h3-4,6,8-12,14H,2,5,7,13H2,1H3,(H,22,23,25)/b17-14-
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UniProtKB/SwissProt

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UniChem

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n/an/a 170n/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
POsterior Segregation


(Caenorhabditis elegans)
BDBM52406
PNG
(4-[(5Z)-5-(4-ethylbenzylidene)-4-keto-2-thioxo-thi...)
Show SMILES CCc1ccc(\C=C2/SC(=S)N(CCCC(=O)Nc3ccccn3)C2=O)cc1
Show InChI InChI=1S/C21H21N3O2S2/c1-2-15-8-10-16(11-9-15)14-17-20(26)24(21(27)28-17)13-5-7-19(25)23-18-6-3-4-12-22-18/h3-4,6,8-12,14H,2,5,7,13H2,1H3,(H,22,23,25)/b17-14-
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UniProtKB/TrEMBL

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n/an/an/an/a 2.71E+4n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Broad Institute: MLPCN maternal gene expression Project ID: 2024 Keywords: Zinc finger, C. elegans, maternal gene expression, RNA-protein interac...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q28G8J4C
More data for this
Ligand-Target Pair
Zinc finger protein mex-5


(Caenorhabditis elegans)
BDBM52406
PNG
(4-[(5Z)-5-(4-ethylbenzylidene)-4-keto-2-thioxo-thi...)
Show SMILES CCc1ccc(\C=C2/SC(=S)N(CCCC(=O)Nc3ccccn3)C2=O)cc1
Show InChI InChI=1S/C21H21N3O2S2/c1-2-15-8-10-16(11-9-15)14-17-20(26)24(21(27)28-17)13-5-7-19(25)23-18-6-3-4-12-22-18/h3-4,6,8-12,14H,2,5,7,13H2,1H3,(H,22,23,25)/b17-14-
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
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PC cid
PC sid
UniChem

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PCBioAssay
n/an/an/an/a 2.46E+4n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Broad Institute: MLPCN maternal gene expression Project ID: 2024 Keywords: Zinc finger, C. elegans, maternal gene expression, RNA-protein interac...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2D798VP
More data for this
Ligand-Target Pair