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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 347.4
BDBM58017
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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
X-box-binding protein 1


(Homo sapiens (Human))
BDBM58017
PNG
(3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,...)
Show SMILES CC(C)=CCCC1(C)Oc2c(C)cc3c([nH]c4cc(O)ccc34)c2C=C1 |c:27,(17.77,-5.27,;16.62,-4.24,;15.16,-4.72,;16.94,-2.73,;15.79,-1.71,;16.1,-.2,;14.96,.83,;16.42,1.31,;14.45,2.35,;12.87,2.66,;12.4,4.12,;13.43,5.27,;10.89,4.44,;9.86,3.3,;10.34,1.83,;9.1,.94,;7.86,1.84,;6.3,1.48,;5.23,2.66,;3.72,2.33,;5.72,4.17,;7.28,4.49,;8.33,3.29,;11.84,1.51,;12.32,-.02,;13.88,-.37,)|
Show InChI InChI=1S/C23H25NO2/c1-14(2)6-5-10-23(4)11-9-18-21-19(12-15(3)22(18)26-23)17-8-7-16(25)13-20(17)24-21/h6-9,11-13,24-25H,5,10H2,1-4H3
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
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PC cid
PC sid
UniChem

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PCBioAssay
n/an/a 5.81E+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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM58017
PNG
(3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,...)
Show SMILES CC(C)=CCCC1(C)Oc2c(C)cc3c([nH]c4cc(O)ccc34)c2C=C1 |c:27,(17.77,-5.27,;16.62,-4.24,;15.16,-4.72,;16.94,-2.73,;15.79,-1.71,;16.1,-.2,;14.96,.83,;16.42,1.31,;14.45,2.35,;12.87,2.66,;12.4,4.12,;13.43,5.27,;10.89,4.44,;9.86,3.3,;10.34,1.83,;9.1,.94,;7.86,1.84,;6.3,1.48,;5.23,2.66,;3.72,2.33,;5.72,4.17,;7.28,4.49,;8.33,3.29,;11.84,1.51,;12.32,-.02,;13.88,-.37,)|
Show InChI InChI=1S/C23H25NO2/c1-14(2)6-5-10-23(4)11-9-18-21-19(12-15(3)22(18)26-23)17-8-7-16(25)13-20(17)24-21/h6-9,11-13,24-25H,5,10H2,1-4H3
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UniProtKB/SwissProt

GoogleScholar
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PC cid
PC sid
UniChem

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PCBioAssay
n/an/a 6.49E+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)
BDBM58017
PNG
(3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,...)
Show SMILES CC(C)=CCCC1(C)Oc2c(C)cc3c([nH]c4cc(O)ccc34)c2C=C1 |c:27,(17.77,-5.27,;16.62,-4.24,;15.16,-4.72,;16.94,-2.73,;15.79,-1.71,;16.1,-.2,;14.96,.83,;16.42,1.31,;14.45,2.35,;12.87,2.66,;12.4,4.12,;13.43,5.27,;10.89,4.44,;9.86,3.3,;10.34,1.83,;9.1,.94,;7.86,1.84,;6.3,1.48,;5.23,2.66,;3.72,2.33,;5.72,4.17,;7.28,4.49,;8.33,3.29,;11.84,1.51,;12.32,-.02,;13.88,-.37,)|
Show InChI InChI=1S/C23H25NO2/c1-14(2)6-5-10-23(4)11-9-18-21-19(12-15(3)22(18)26-23)17-8-7-16(25)13-20(17)24-21/h6-9,11-13,24-25H,5,10H2,1-4H3
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem

Patents


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PCBioAssay
n/an/a 6.49E+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
Streptokinase A


(Streptococcus pyogenes M1 GAS)
BDBM58017
PNG
(3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,...)
Show SMILES CC(C)=CCCC1(C)Oc2c(C)cc3c([nH]c4cc(O)ccc34)c2C=C1 |c:27,(17.77,-5.27,;16.62,-4.24,;15.16,-4.72,;16.94,-2.73,;15.79,-1.71,;16.1,-.2,;14.96,.83,;16.42,1.31,;14.45,2.35,;12.87,2.66,;12.4,4.12,;13.43,5.27,;10.89,4.44,;9.86,3.3,;10.34,1.83,;9.1,.94,;7.86,1.84,;6.3,1.48,;5.23,2.66,;3.72,2.33,;5.72,4.17,;7.28,4.49,;8.33,3.29,;11.84,1.51,;12.32,-.02,;13.88,-.37,)|
Show InChI InChI=1S/C23H25NO2/c1-14(2)6-5-10-23(4)11-9-18-21-19(12-15(3)22(18)26-23)17-8-7-16(25)13-20(17)24-21/h6-9,11-13,24-25H,5,10H2,1-4H3
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
GoogleScholar
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PC cid
PC sid
UniChem

Patents


Similars

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