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BDBM31698 3-bromanyl-5-(3,3-dimethylpiperidin-1-yl)carbonyl-pyran-2-one::3-bromo-5-(3,3-dimethylpiperidine-1-carbonyl)pyran-2-one::3-bromo-5-[(3,3-dimethyl-1-piperidinyl)-oxomethyl]-2-pyranone::MLS000080954::SMR000044848::cid_664033

SMILES: CC1(C)CCCN(C1)C(=O)c1coc(=O)c(Br)c1

InChI Key: InChIKey=YQLYKVRHTNDWJG-UHFFFAOYSA-N

Data: 17 IC50  4 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 21 hits for monomerid = 31698   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Heat Shock 70kDa Protein 1


(Homo sapiens)
BDBM31698
PNG
(3-bromanyl-5-(3,3-dimethylpiperidin-1-yl)carbonyl-...)
Show SMILES CC1(C)CCCN(C1)C(=O)c1coc(=O)c(Br)c1
Show InChI InChI=1S/C13H16BrNO3/c1-13(2)4-3-5-15(8-13)11(16)9-6-10(14)12(17)18-7-9/h6-7H,3-5,8H2,1-2H3
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n/an/a 1.31E+4n/an/an/an/a7.023



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Burnham Center for Chemical Genomics (BCCG) Burnham Institute for Medical Research (San Diego, CA) NIH Molecular Libraries Screening Centers Network ...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
G-protein subunit alpha-16


(Homo sapiens (Human))
BDBM31698
PNG
(3-bromanyl-5-(3,3-dimethylpiperidin-1-yl)carbonyl-...)
Show SMILES CC1(C)CCCN(C1)C(=O)c1coc(=O)c(Br)c1
Show InChI InChI=1S/C13H16BrNO3/c1-13(2)4-3-5-15(8-13)11(16)9-6-10(14)12(17)18-7-9/h6-7H,3-5,8H2,1-2H3
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n/an/a>2.99E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




Citation and Details
More data for this
Ligand-Target Pair
Focal adhesion kinase 1/vascular endothelial growth factor receptor 3


(Homo sapiens (human))
BDBM31698
PNG
(3-bromanyl-5-(3,3-dimethylpiperidin-1-yl)carbonyl-...)
Show SMILES CC1(C)CCCN(C1)C(=O)c1coc(=O)c(Br)c1
Show InChI InChI=1S/C13H16BrNO3/c1-13(2)4-3-5-15(8-13)11(16)9-6-10(14)12(17)18-7-9/h6-7H,3-5,8H2,1-2H3
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n/an/a 7.67E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


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More data for this
Ligand-Target Pair
mothers against decapentaplegic homolog 3


(Homo sapiens)
BDBM31698
PNG
(3-bromanyl-5-(3,3-dimethylpiperidin-1-yl)carbonyl-...)
Show SMILES CC1(C)CCCN(C1)C(=O)c1coc(=O)c(Br)c1
Show InChI InChI=1S/C13H16BrNO3/c1-13(2)4-3-5-15(8-13)11(16)9-6-10(14)12(17)18-7-9/h6-7H,3-5,8H2,1-2H3
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n/an/a 1.41E+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: F.M. Hoffmann, University ...


Citation and Details
More data for this
Ligand-Target Pair
nuclear receptor subfamily 4, group A, member 1


(Homo sapiens)
BDBM31698
PNG
(3-bromanyl-5-(3,3-dimethylpiperidin-1-yl)carbonyl-...)
Show SMILES CC1(C)CCCN(C1)C(=O)c1coc(=O)c(Br)c1
Show InChI InChI=1S/C13H16BrNO3/c1-13(2)4-3-5-15(8-13)11(16)9-6-10(14)12(17)18-7-9/h6-7H,3-5,8H2,1-2H3
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n/an/a 6.54E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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Sanford-Burnham Center for Chemical Genomics (SBCCG) Sanford-Burnham Medical Research Institute (San Diego, CA) NIH Molecular Libraries Screening Cen...


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More data for this
Ligand-Target Pair
Eph receptor A4


(Mus musculus)
BDBM31698
PNG
(3-bromanyl-5-(3,3-dimethylpiperidin-1-yl)carbonyl-...)
Show SMILES CC1(C)CCCN(C1)C(=O)c1coc(=O)c(Br)c1
Show InChI InChI=1S/C13H16BrNO3/c1-13(2)4-3-5-15(8-13)11(16)9-6-10(14)12(17)18-7-9/h6-7H,3-5,8H2,1-2H3
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n/an/a 8.98E+3n/an/an/an/an/an/a



Sanford-Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


Citation and Details
More data for this
Ligand-Target Pair
Eph receptor A4


(Mus musculus)
BDBM31698
PNG
(3-bromanyl-5-(3,3-dimethylpiperidin-1-yl)carbonyl-...)
Show SMILES CC1(C)CCCN(C1)C(=O)c1coc(=O)c(Br)c1
Show InChI InChI=1S/C13H16BrNO3/c1-13(2)4-3-5-15(8-13)11(16)9-6-10(14)12(17)18-7-9/h6-7H,3-5,8H2,1-2H3
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n/an/a>5.00E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Sanford-Burnham Center for Chemical Genomics (SBCCG) Sanford-Burnham Medical Research Institute (SBMRI, San Diego, CA) NIH Molecular Libraries Screen...


Citation and Details
More data for this
Ligand-Target Pair
PTK2B protein tyrosine kinase 2 beta (PTK2B)


(Homo sapiens (Human))
BDBM31698
PNG
(3-bromanyl-5-(3,3-dimethylpiperidin-1-yl)carbonyl-...)
Show SMILES CC1(C)CCCN(C1)C(=O)c1coc(=O)c(Br)c1
Show InChI InChI=1S/C13H16BrNO3/c1-13(2)4-3-5-15(8-13)11(16)9-6-10(14)12(17)18-7-9/h6-7H,3-5,8H2,1-2H3
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n/an/a 5.23E+3n/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) Affiliation: The Scripps Research Institute, TSRI Assa...


Citation and Details
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM31698
PNG
(3-bromanyl-5-(3,3-dimethylpiperidin-1-yl)carbonyl-...)
Show SMILES CC1(C)CCCN(C1)C(=O)c1coc(=O)c(Br)c1
Show InChI InChI=1S/C13H16BrNO3/c1-13(2)4-3-5-15(8-13)11(16)9-6-10(14)12(17)18-7-9/h6-7H,3-5,8H2,1-2H3
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n/an/a 9.32E+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: John A. Katzenellenbogen, ...


Citation and Details
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM31698
PNG
(3-bromanyl-5-(3,3-dimethylpiperidin-1-yl)carbonyl-...)
Show SMILES CC1(C)CCCN(C1)C(=O)c1coc(=O)c(Br)c1
Show InChI InChI=1S/C13H16BrNO3/c1-13(2)4-3-5-15(8-13)11(16)9-6-10(14)12(17)18-7-9/h6-7H,3-5,8H2,1-2H3
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n/an/a 1.56E+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: John A. Katzenellenbogen, ...


Citation and Details
More data for this
Ligand-Target Pair
Hematopoietic protein-tyrosine phosphatase (HEPTP)


(Homo sapiens (Human))
BDBM31698
PNG
(3-bromanyl-5-(3,3-dimethylpiperidin-1-yl)carbonyl-...)
Show SMILES CC1(C)CCCN(C1)C(=O)c1coc(=O)c(Br)c1
Show InChI InChI=1S/C13H16BrNO3/c1-13(2)4-3-5-15(8-13)11(16)9-6-10(14)12(17)18-7-9/h6-7H,3-5,8H2,1-2H3
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n/an/a 400n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
MKP-3


(Rattus norvegicus)
BDBM31698
PNG
(3-bromanyl-5-(3,3-dimethylpiperidin-1-yl)carbonyl-...)
Show SMILES CC1(C)CCCN(C1)C(=O)c1coc(=O)c(Br)c1
Show InChI InChI=1S/C13H16BrNO3/c1-13(2)4-3-5-15(8-13)11(16)9-6-10(14)12(17)18-7-9/h6-7H,3-5,8H2,1-2H3
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n/an/a 1.00E+4n/an/an/an/an/an/a



Sanford-Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2009)

More data for this
Ligand-Target Pair
heat shock 70kDa protein 8 isoform 1


(Homo sapiens)
BDBM31698
PNG
(3-bromanyl-5-(3,3-dimethylpiperidin-1-yl)carbonyl-...)
Show SMILES CC1(C)CCCN(C1)C(=O)c1coc(=O)c(Br)c1
Show InChI InChI=1S/C13H16BrNO3/c1-13(2)4-3-5-15(8-13)11(16)9-6-10(14)12(17)18-7-9/h6-7H,3-5,8H2,1-2H3
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n/an/a 9.99E+5n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Sanford-Burnham Center for Chemical Genomics (SBCCG) Sanford-Burnham Medical Research Institute (San Diego, CA) NIH Molecular Libraries Screening Cen...


PubChem Bioassay (2007)

More data for this
Ligand-Target Pair
POsterior Segregation family member (pos-1)


(Caenorhabditis elegans)
BDBM31698
PNG
(3-bromanyl-5-(3,3-dimethylpiperidin-1-yl)carbonyl-...)
Show SMILES CC1(C)CCCN(C1)C(=O)c1coc(=O)c(Br)c1
Show InChI InChI=1S/C13H16BrNO3/c1-13(2)4-3-5-15(8-13)11(16)9-6-10(14)12(17)18-7-9/h6-7H,3-5,8H2,1-2H3
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n/an/an/an/a 3.00E+5n/an/an/an/a



Broad Institute

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


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More data for this
Ligand-Target Pair
RecName: Full=Zinc finger protein mex-5


(Caenorhabditis elegans)
BDBM31698
PNG
(3-bromanyl-5-(3,3-dimethylpiperidin-1-yl)carbonyl-...)
Show SMILES CC1(C)CCCN(C1)C(=O)c1coc(=O)c(Br)c1
Show InChI InChI=1S/C13H16BrNO3/c1-13(2)4-3-5-15(8-13)11(16)9-6-10(14)12(17)18-7-9/h6-7H,3-5,8H2,1-2H3
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n/an/an/an/a 6.83E+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...


Citation and Details
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC


(Mycobacterium tuberculosis H37Rv)
BDBM31698
PNG
(3-bromanyl-5-(3,3-dimethylpiperidin-1-yl)carbonyl-...)
Show SMILES CC1(C)CCCN(C1)C(=O)c1coc(=O)c(Br)c1
Show InChI InChI=1S/C13H16BrNO3/c1-13(2)4-3-5-15(8-13)11(16)9-6-10(14)12(17)18-7-9/h6-7H,3-5,8H2,1-2H3
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n/an/a 4.90E+3n/an/an/an/an/an/a



PCMD

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Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Michael McNeil, Colorado State Universi...


Citation and Details
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM31698
PNG
(3-bromanyl-5-(3,3-dimethylpiperidin-1-yl)carbonyl-...)
Show SMILES CC1(C)CCCN(C1)C(=O)c1coc(=O)c(Br)c1
Show InChI InChI=1S/C13H16BrNO3/c1-13(2)4-3-5-15(8-13)11(16)9-6-10(14)12(17)18-7-9/h6-7H,3-5,8H2,1-2H3
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n/an/a 2.92E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
G-protein subunit alpha-16


(Homo sapiens (Human))
BDBM31698
PNG
(3-bromanyl-5-(3,3-dimethylpiperidin-1-yl)carbonyl-...)
Show SMILES CC1(C)CCCN(C1)C(=O)c1coc(=O)c(Br)c1
Show InChI InChI=1S/C13H16BrNO3/c1-13(2)4-3-5-15(8-13)11(16)9-6-10(14)12(17)18-7-9/h6-7H,3-5,8H2,1-2H3
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n/an/an/an/a>2.99E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




Citation and Details
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM31698
PNG
(3-bromanyl-5-(3,3-dimethylpiperidin-1-yl)carbonyl-...)
Show SMILES CC1(C)CCCN(C1)C(=O)c1coc(=O)c(Br)c1
Show InChI InChI=1S/C13H16BrNO3/c1-13(2)4-3-5-15(8-13)11(16)9-6-10(14)12(17)18-7-9/h6-7H,3-5,8H2,1-2H3
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n/an/a 2.41E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




Citation and Details
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM31698
PNG
(3-bromanyl-5-(3,3-dimethylpiperidin-1-yl)carbonyl-...)
Show SMILES CC1(C)CCCN(C1)C(=O)c1coc(=O)c(Br)c1
Show InChI InChI=1S/C13H16BrNO3/c1-13(2)4-3-5-15(8-13)11(16)9-6-10(14)12(17)18-7-9/h6-7H,3-5,8H2,1-2H3
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n/an/an/an/a 827n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




Citation and Details
More data for this
Ligand-Target Pair
Heat Shock 70kDa Protein 1


(Homo sapiens)
BDBM31698
PNG
(3-bromanyl-5-(3,3-dimethylpiperidin-1-yl)carbonyl-...)
Show SMILES CC1(C)CCCN(C1)C(=O)c1coc(=O)c(Br)c1
Show InChI InChI=1S/C13H16BrNO3/c1-13(2)4-3-5-15(8-13)11(16)9-6-10(14)12(17)18-7-9/h6-7H,3-5,8H2,1-2H3
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n/an/a 8.32E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Sanford-Burnham Center for Chemical Genomics (SBCCG) Sanford-Burnham Medical Research Institute (San Diego, CA) NIH Molecular Libraries Screening Cen...


Citation and Details
More data for this
Ligand-Target Pair