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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 470.2
BDBM37730
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 10 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
N-formyl peptide receptor 2


(Homo sapiens (Human))
BDBM37730
PNG
(5-bromanyl-N-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxa...)
Show SMILES COc1ccc(cc1OC)-c1nc(no1)-c1ccc(NC(=O)c2ccc(Br)o2)cc1
Show InChI InChI=1S/C21H16BrN3O5/c1-27-15-8-5-13(11-17(15)28-2)21-24-19(25-30-21)12-3-6-14(7-4-12)23-20(26)16-9-10-18(22)29-16/h3-11H,1-2H3,(H,23,26)
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>4.03E+4n/an/an/an/an/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview Assay Support: NIH 1R03MH076381-01 Assay for Formylpeptide Receptor Family Ligands PI: Bruce S. Edwards, Ph....


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2DF6PMF
More data for this
Ligand-Target Pair
fMet-Leu-Phe receptor


(Homo sapiens (Human))
BDBM37730
PNG
(5-bromanyl-N-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxa...)
Show SMILES COc1ccc(cc1OC)-c1nc(no1)-c1ccc(NC(=O)c2ccc(Br)o2)cc1
Show InChI InChI=1S/C21H16BrN3O5/c1-27-15-8-5-13(11-17(15)28-2)21-24-19(25-30-21)12-3-6-14(7-4-12)23-20(26)16-9-10-18(22)29-16/h3-11H,1-2H3,(H,23,26)
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>4.37E+4n/an/an/an/an/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1R03MH076381-01 Assay for Formylpeptide Receptor Family Ligands PI: Bruce S. Edwards, Ph...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2NZ862K
More data for this
Ligand-Target Pair
X-box-binding protein 1


(Homo sapiens (Human))
BDBM37730
PNG
(5-bromanyl-N-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxa...)
Show SMILES COc1ccc(cc1OC)-c1nc(no1)-c1ccc(NC(=O)c2ccc(Br)o2)cc1
Show InChI InChI=1S/C21H16BrN3O5/c1-27-15-8-5-13(11-17(15)28-2)21-24-19(25-30-21)12-3-6-14(7-4-12)23-20(26)16-9-10-18(22)29-16/h3-11H,1-2H3,(H,23,26)
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n/an/a 760n/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)
BDBM37730
PNG
(5-bromanyl-N-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxa...)
Show SMILES COc1ccc(cc1OC)-c1nc(no1)-c1ccc(NC(=O)c2ccc(Br)o2)cc1
Show InChI InChI=1S/C21H16BrN3O5/c1-27-15-8-5-13(11-17(15)28-2)21-24-19(25-30-21)12-3-6-14(7-4-12)23-20(26)16-9-10-18(22)29-16/h3-11H,1-2H3,(H,23,26)
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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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM37730
PNG
(5-bromanyl-N-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxa...)
Show SMILES COc1ccc(cc1OC)-c1nc(no1)-c1ccc(NC(=O)c2ccc(Br)o2)cc1
Show InChI InChI=1S/C21H16BrN3O5/c1-27-15-8-5-13(11-17(15)28-2)21-24-19(25-30-21)12-3-6-14(7-4-12)23-20(26)16-9-10-18(22)29-16/h3-11H,1-2H3,(H,23,26)
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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
N-formyl peptide receptor 2


(Homo sapiens (Human))
BDBM37730
PNG
(5-bromanyl-N-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxa...)
Show SMILES COc1ccc(cc1OC)-c1nc(no1)-c1ccc(NC(=O)c2ccc(Br)o2)cc1
Show InChI InChI=1S/C21H16BrN3O5/c1-27-15-8-5-13(11-17(15)28-2)21-24-19(25-30-21)12-3-6-14(7-4-12)23-20(26)16-9-10-18(22)29-16/h3-11H,1-2H3,(H,23,26)
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n/an/a>6.67E+4n/an/an/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview Assay Support: NIH 1R03MH076381-01 Assay for Formylpeptide Receptor Family Ligands PI: Bruce S. Edwards, Ph....


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2DF6PMF
More data for this
Ligand-Target Pair
fMet-Leu-Phe receptor


(Homo sapiens (Human))
BDBM37730
PNG
(5-bromanyl-N-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxa...)
Show SMILES COc1ccc(cc1OC)-c1nc(no1)-c1ccc(NC(=O)c2ccc(Br)o2)cc1
Show InChI InChI=1S/C21H16BrN3O5/c1-27-15-8-5-13(11-17(15)28-2)21-24-19(25-30-21)12-3-6-14(7-4-12)23-20(26)16-9-10-18(22)29-16/h3-11H,1-2H3,(H,23,26)
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n/an/a>6.67E+4n/an/an/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1R03MH076381-01 Assay for Formylpeptide Receptor Family Ligands PI: Bruce S. Edwards, Ph...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2J67FB5
More data for this
Ligand-Target Pair
Nuclear receptor coactivator 1


(Homo sapiens (Human))
BDBM37730
PNG
(5-bromanyl-N-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxa...)
Show SMILES COc1ccc(cc1OC)-c1nc(no1)-c1ccc(NC(=O)c2ccc(Br)o2)cc1
Show InChI InChI=1S/C21H16BrN3O5/c1-27-15-8-5-13(11-17(15)28-2)21-24-19(25-30-21)12-3-6-14(7-4-12)23-20(26)16-9-10-18(22)29-16/h3-11H,1-2H3,(H,23,26)
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n/an/an/an/a>7.94E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2FT8JGV
More data for this
Ligand-Target Pair
Nuclear receptor coactivator 3


(Homo sapiens (Human))
BDBM37730
PNG
(5-bromanyl-N-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxa...)
Show SMILES COc1ccc(cc1OC)-c1nc(no1)-c1ccc(NC(=O)c2ccc(Br)o2)cc1
Show InChI InChI=1S/C21H16BrN3O5/c1-27-15-8-5-13(11-17(15)28-2)21-24-19(25-30-21)12-3-6-14(7-4-12)23-20(26)16-9-10-18(22)29-16/h3-11H,1-2H3,(H,23,26)
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n/an/an/an/a>7.94E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center http://molscreen.florida.scripps.edu/ Center Affiliation: The ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2707ZV7
More data for this
Ligand-Target Pair
Nuclear receptor coactivator 2


(Homo sapiens (Human))
BDBM37730
PNG
(5-bromanyl-N-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxa...)
Show SMILES COc1ccc(cc1OC)-c1nc(no1)-c1ccc(NC(=O)c2ccc(Br)o2)cc1
Show InChI InChI=1S/C21H16BrN3O5/c1-27-15-8-5-13(11-17(15)28-2)21-24-19(25-30-21)12-3-6-14(7-4-12)23-20(26)16-9-10-18(22)29-16/h3-11H,1-2H3,(H,23,26)
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n/an/an/an/a 4.92E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2QZ28CS
More data for this
Ligand-Target Pair