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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 396.4
BDBM56928
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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)
BDBM56928
PNG
(4-[[(3E)-3-(4-ethoxy-6-keto-cyclohexa-2,4-dien-1-y...)
Show SMILES CCCOC(=O)c1ccc(Oc2c(C)[nH]nc2-c2ccc(OCC)cc2O)cc1
Show InChI InChI=1S/C22H24N2O5/c1-4-12-28-22(26)15-6-8-16(9-7-15)29-21-14(3)23-24-20(21)18-11-10-17(27-5-2)13-19(18)25/h6-11,13,25H,4-5,12H2,1-3H3,(H,23,24)
KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem

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PCBioAssay
n/an/a 2.33E+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)
BDBM56928
PNG
(4-[[(3E)-3-(4-ethoxy-6-keto-cyclohexa-2,4-dien-1-y...)
Show SMILES CCCOC(=O)c1ccc(Oc2c(C)[nH]nc2-c2ccc(OCC)cc2O)cc1
Show InChI InChI=1S/C22H24N2O5/c1-4-12-28-22(26)15-6-8-16(9-7-15)29-21-14(3)23-24-20(21)18-11-10-17(27-5-2)13-19(18)25/h6-11,13,25H,4-5,12H2,1-3H3,(H,23,24)
KEGG

UniProtKB/SwissProt

GoogleScholar
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PC cid
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UniChem

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PCBioAssay
n/an/a 2.33E+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))
BDBM56928
PNG
(4-[[(3E)-3-(4-ethoxy-6-keto-cyclohexa-2,4-dien-1-y...)
Show SMILES CCCOC(=O)c1ccc(Oc2c(C)[nH]nc2-c2ccc(OCC)cc2O)cc1
Show InChI InChI=1S/C22H24N2O5/c1-4-12-28-22(26)15-6-8-16(9-7-15)29-21-14(3)23-24-20(21)18-11-10-17(27-5-2)13-19(18)25/h6-11,13,25H,4-5,12H2,1-3H3,(H,23,24)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
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PCBioAssay
n/an/a 5.01E+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
Streptokinase A


(Streptococcus pyogenes M1 GAS)
BDBM56928
PNG
(4-[[(3E)-3-(4-ethoxy-6-keto-cyclohexa-2,4-dien-1-y...)
Show SMILES CCCOC(=O)c1ccc(Oc2c(C)[nH]nc2-c2ccc(OCC)cc2O)cc1
Show InChI InChI=1S/C22H24N2O5/c1-4-12-28-22(26)15-6-8-16(9-7-15)29-21-14(3)23-24-20(21)18-11-10-17(27-5-2)13-19(18)25/h6-11,13,25H,4-5,12H2,1-3H3,(H,23,24)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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PC cid
PC sid
UniChem

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PCBioAssay
n/an/an/an/a 1.50E+5n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: Group A streptococcus, GAS, streptokinase, expression, virulence, inhibition, dose response, EC50 Assay Overview: The goal of this assa...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2736PBV
More data for this
Ligand-Target Pair