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BDBM38802 MLS000038842::SMR000040243::cid_659226

SMILES: CCOC(=O)C(C(=O)OCC)c1cc(Br)c2noc3-c4ccccc4C(=O)c1c23

InChI Key: InChIKey=HFSGTAOLUKMOQF-UHFFFAOYSA-N

Data: 14 IC50  6 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 20 hits for monomerid = 38802   
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
Dual specificity phosphatase Cdc25B


(Homo sapiens (Human))
BDBM38802
PNG
(MLS000038842 | SMR000040243 | cid_659226)
Show SMILES CCOC(=O)C(C(=O)OCC)c1cc(Br)c2noc3-c4ccccc4C(=O)c1c23
Show InChI InChI=1S/C21H16BrNO6/c1-3-27-20(25)15(21(26)28-4-2)12-9-13(22)17-16-14(12)18(24)10-7-5-6-8-11(10)19(16)29-23-17/h5-9,15H,3-4H2,1-2H3
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University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
The Cdc25B Phosphatase probe assessment dose response assay in 25 mM DTT has been developed to assess actives that were identified in the Cdc25B HTS ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q29K48M5
More data for this
Ligand-Target Pair
Apoptotic peptidase activating factor 1


(Homo sapiens (Human))
BDBM38802
PNG
(MLS000038842 | SMR000040243 | cid_659226)
Show SMILES CCOC(=O)C(C(=O)OCC)c1cc(Br)c2noc3-c4ccccc4C(=O)c1c23
Show InChI InChI=1S/C21H16BrNO6/c1-3-27-20(25)15(21(26)28-4-2)12-9-13(22)17-16-14(12)18(24)10-7-5-6-8-11(10)19(16)29-23-17/h5-9,15H,3-4H2,1-2H3
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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 (SBIMR, San Diego, C...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2F18X8S
More data for this
Ligand-Target Pair
Dual specificity phosphatase Cdc25B


(Homo sapiens (Human))
BDBM38802
PNG
(MLS000038842 | SMR000040243 | cid_659226)
Show SMILES CCOC(=O)C(C(=O)OCC)c1cc(Br)c2noc3-c4ccccc4C(=O)c1c23
Show InChI InChI=1S/C21H16BrNO6/c1-3-27-20(25)15(21(26)28-4-2)12-9-13(22)17-16-14(12)18(24)10-7-5-6-8-11(10)19(16)29-23-17/h5-9,15H,3-4H2,1-2H3
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University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
The Cdc25B Phosphatase HTS dose response confirmation has been developed to confirm actives identified in the Cdc25B HTS AID 368, screened at the Uni...


PubChem Bioassay (2006)


BindingDB Entry DOI: 10.7270/Q2BG2MCP
More data for this
Ligand-Target Pair
Dual specificity phosphatase Cdc25B


(Homo sapiens (Human))
BDBM38802
PNG
(MLS000038842 | SMR000040243 | cid_659226)
Show SMILES CCOC(=O)C(C(=O)OCC)c1cc(Br)c2noc3-c4ccccc4C(=O)c1c23
Show InChI InChI=1S/C21H16BrNO6/c1-3-27-20(25)15(21(26)28-4-2)12-9-13(22)17-16-14(12)18(24)10-7-5-6-8-11(10)19(16)29-23-17/h5-9,15H,3-4H2,1-2H3
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University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
The Cdc25B Phosphatase probe assessment dose response assay in Catalase has been developed to assess actives that were identified in the Cdc25B HTS A...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2X928QK
More data for this
Ligand-Target Pair
Dual specificity phosphatase Cdc25B


(Homo sapiens (Human))
BDBM38802
PNG
(MLS000038842 | SMR000040243 | cid_659226)
Show SMILES CCOC(=O)C(C(=O)OCC)c1cc(Br)c2noc3-c4ccccc4C(=O)c1c23
Show InChI InChI=1S/C21H16BrNO6/c1-3-27-20(25)15(21(26)28-4-2)12-9-13(22)17-16-14(12)18(24)10-7-5-6-8-11(10)19(16)29-23-17/h5-9,15H,3-4H2,1-2H3
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University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
The Cdc25B Phosphatase probe assessment dose response assay in 25 mM DTT with Catalase has been developed to assess actives that were identified in t...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2SJ1J08
More data for this
Ligand-Target Pair
Dual specificity phosphatase Cdc25B


(Homo sapiens (Human))
BDBM38802
PNG
(MLS000038842 | SMR000040243 | cid_659226)
Show SMILES CCOC(=O)C(C(=O)OCC)c1cc(Br)c2noc3-c4ccccc4C(=O)c1c23
Show InChI InChI=1S/C21H16BrNO6/c1-3-27-20(25)15(21(26)28-4-2)12-9-13(22)17-16-14(12)18(24)10-7-5-6-8-11(10)19(16)29-23-17/h5-9,15H,3-4H2,1-2H3
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University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
The Cdc25B Phosphatase probe assessment dose response assay in Beta-Mercaptoethanol (BME) has been developed to assess actives that were identified i...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2NS0S8J
More data for this
Ligand-Target Pair
Dual specificity phosphatase Cdc25B


(Homo sapiens (Human))
BDBM38802
PNG
(MLS000038842 | SMR000040243 | cid_659226)
Show SMILES CCOC(=O)C(C(=O)OCC)c1cc(Br)c2noc3-c4ccccc4C(=O)c1c23
Show InChI InChI=1S/C21H16BrNO6/c1-3-27-20(25)15(21(26)28-4-2)12-9-13(22)17-16-14(12)18(24)10-7-5-6-8-11(10)19(16)29-23-17/h5-9,15H,3-4H2,1-2H3
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University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
The Cdc25B Phosphatase probe assessment dose response assay in Glutathione (GSH) has been developed to assess actives that were identified in the Cdc...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2J101KZ
More data for this
Ligand-Target Pair
MKP-3


(Rattus norvegicus)
BDBM38802
PNG
(MLS000038842 | SMR000040243 | cid_659226)
Show SMILES CCOC(=O)C(C(=O)OCC)c1cc(Br)c2noc3-c4ccccc4C(=O)c1c23
Show InChI InChI=1S/C21H16BrNO6/c1-3-27-20(25)15(21(26)28-4-2)12-9-13(22)17-16-14(12)18(24)10-7-5-6-8-11(10)19(16)29-23-17/h5-9,15H,3-4H2,1-2H3
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University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
The Cdc25B Phosphatase probe assessment MKP-1 dose response selectivity assay has been developed to test the phosphatase specificity of actives that ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2DB806H
More data for this
Ligand-Target Pair
Dual Specificity Protein Phosphatase 1


(Homo sapiens (Human))
BDBM38802
PNG
(MLS000038842 | SMR000040243 | cid_659226)
Show SMILES CCOC(=O)C(C(=O)OCC)c1cc(Br)c2noc3-c4ccccc4C(=O)c1c23
Show InChI InChI=1S/C21H16BrNO6/c1-3-27-20(25)15(21(26)28-4-2)12-9-13(22)17-16-14(12)18(24)10-7-5-6-8-11(10)19(16)29-23-17/h5-9,15H,3-4H2,1-2H3
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
The Cdc25B Phosphatase probe assessment MKP-1 dose response selectivity assay has been developed to test the phosphatase specificity of actives that ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q28K77GS
More data for this
Ligand-Target Pair
Eph receptor A4


(Mus musculus)
BDBM38802
PNG
(MLS000038842 | SMR000040243 | cid_659226)
Show SMILES CCOC(=O)C(C(=O)OCC)c1cc(Br)c2noc3-c4ccccc4C(=O)c1c23
Show InChI InChI=1S/C21H16BrNO6/c1-3-27-20(25)15(21(26)28-4-2)12-9-13(22)17-16-14(12)18(24)10-7-5-6-8-11(10)19(16)29-23-17/h5-9,15H,3-4H2,1-2H3
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n/an/a 300n/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 (2008)


BindingDB Entry DOI: 10.7270/Q2P55KW4
More data for this
Ligand-Target Pair
Eph receptor A4


(Mus musculus)
BDBM38802
PNG
(MLS000038842 | SMR000040243 | cid_659226)
Show SMILES CCOC(=O)C(C(=O)OCC)c1cc(Br)c2noc3-c4ccccc4C(=O)c1c23
Show InChI InChI=1S/C21H16BrNO6/c1-3-27-20(25)15(21(26)28-4-2)12-9-13(22)17-16-14(12)18(24)10-7-5-6-8-11(10)19(16)29-23-17/h5-9,15H,3-4H2,1-2H3
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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...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2JD4V5T
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 2


(Homo sapiens (Human))
BDBM38802
PNG
(MLS000038842 | SMR000040243 | cid_659226)
Show SMILES CCOC(=O)C(C(=O)OCC)c1cc(Br)c2noc3-c4ccccc4C(=O)c1c23
Show InChI InChI=1S/C21H16BrNO6/c1-3-27-20(25)15(21(26)28-4-2)12-9-13(22)17-16-14(12)18(24)10-7-5-6-8-11(10)19(16)29-23-17/h5-9,15H,3-4H2,1-2H3
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n/an/an/an/a 2.96E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1R03MH084830-01 Project Title: TR-FRET HTS Assay for Inhibitors of MEKK2-MEK5 PB1 Domain...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q25Q4THK
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 2


(Homo sapiens (Human))
BDBM38802
PNG
(MLS000038842 | SMR000040243 | cid_659226)
Show SMILES CCOC(=O)C(C(=O)OCC)c1cc(Br)c2noc3-c4ccccc4C(=O)c1c23
Show InChI InChI=1S/C21H16BrNO6/c1-3-27-20(25)15(21(26)28-4-2)12-9-13(22)17-16-14(12)18(24)10-7-5-6-8-11(10)19(16)29-23-17/h5-9,15H,3-4H2,1-2H3
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n/an/an/an/a 2.82E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1R03MH084830-01 Project Title: TR-FRET HTS Assay for Inhibitors of MEKK2-MEK5 PB1 Domain...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q21Z42TP
More data for this
Ligand-Target Pair
POsterior Segregation family member (pos-1)


(Caenorhabditis elegans)
BDBM38802
PNG
(MLS000038842 | SMR000040243 | cid_659226)
Show SMILES CCOC(=O)C(C(=O)OCC)c1cc(Br)c2noc3-c4ccccc4C(=O)c1c23
Show InChI InChI=1S/C21H16BrNO6/c1-3-27-20(25)15(21(26)28-4-2)12-9-13(22)17-16-14(12)18(24)10-7-5-6-8-11(10)19(16)29-23-17/h5-9,15H,3-4H2,1-2H3
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n/an/an/an/a 9.23E+3n/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
streptokinase A precursor


(Streptococcus pyogenes M1 GAS)
BDBM38802
PNG
(MLS000038842 | SMR000040243 | cid_659226)
Show SMILES CCOC(=O)C(C(=O)OCC)c1cc(Br)c2noc3-c4ccccc4C(=O)c1c23
Show InChI InChI=1S/C21H16BrNO6/c1-3-27-20(25)15(21(26)28-4-2)12-9-13(22)17-16-14(12)18(24)10-7-5-6-8-11(10)19(16)29-23-17/h5-9,15H,3-4H2,1-2H3
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n/an/an/an/a 1.19E+4n/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
Bcl-2-like protein 11


(Homo sapiens (Human))
BDBM38802
PNG
(MLS000038842 | SMR000040243 | cid_659226)
Show SMILES CCOC(=O)C(C(=O)OCC)c1cc(Br)c2noc3-c4ccccc4C(=O)c1c23
Show InChI InChI=1S/C21H16BrNO6/c1-3-27-20(25)15(21(26)28-4-2)12-9-13(22)17-16-14(12)18(24)10-7-5-6-8-11(10)19(16)29-23-17/h5-9,15H,3-4H2,1-2H3
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Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: apoptosis, BH3 domain, Bcl2-A1, BIM, caspase, cancer Primary Collaborator: Todd Golub, Broad Institute, golub@broadinstitute.org Assay Over...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q24J0CKJ
More data for this
Ligand-Target Pair
Hsf1 protein


(Mus musculus)
BDBM38802
PNG
(MLS000038842 | SMR000040243 | cid_659226)
Show SMILES CCOC(=O)C(C(=O)OCC)c1cc(Br)c2noc3-c4ccccc4C(=O)c1c23
Show InChI InChI=1S/C21H16BrNO6/c1-3-27-20(25)15(21(26)28-4-2)12-9-13(22)17-16-14(12)18(24)10-7-5-6-8-11(10)19(16)29-23-17/h5-9,15H,3-4H2,1-2H3
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n/an/an/an/a>2.60E+5n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: Heat Shock Factor-1 (HSF-1), Stress Response, MG132, NIH3T3, Luminescence Assay Overview: Confirmation testing of small molecules identifie...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2P55KXK
More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (Human))
BDBM38802
PNG
(MLS000038842 | SMR000040243 | cid_659226)
Show SMILES CCOC(=O)C(C(=O)OCC)c1cc(Br)c2noc3-c4ccccc4C(=O)c1c23
Show InChI InChI=1S/C21H16BrNO6/c1-3-27-20(25)15(21(26)28-4-2)12-9-13(22)17-16-14(12)18(24)10-7-5-6-8-11(10)19(16)29-23-17/h5-9,15H,3-4H2,1-2H3
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n/an/a 1.71E+4n/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 (SBIMR, San Diego, C...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q25M647F
More data for this
Ligand-Target Pair
Apoptotic peptidase activating factor 1


(Homo sapiens (Human))
BDBM38802
PNG
(MLS000038842 | SMR000040243 | cid_659226)
Show SMILES CCOC(=O)C(C(=O)OCC)c1cc(Br)c2noc3-c4ccccc4C(=O)c1c23
Show InChI InChI=1S/C21H16BrNO6/c1-3-27-20(25)15(21(26)28-4-2)12-9-13(22)17-16-14(12)18(24)10-7-5-6-8-11(10)19(16)29-23-17/h5-9,15H,3-4H2,1-2H3
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n/an/a 4.77E+4n/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 (SBIMR, San Diego, C...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2JS9NZB
More data for this
Ligand-Target Pair
Dual specificity phosphatase Cdc25B


(Homo sapiens (Human))
BDBM38802
PNG
(MLS000038842 | SMR000040243 | cid_659226)
Show SMILES CCOC(=O)C(C(=O)OCC)c1cc(Br)c2noc3-c4ccccc4C(=O)c1c23
Show InChI InChI=1S/C21H16BrNO6/c1-3-27-20(25)15(21(26)28-4-2)12-9-13(22)17-16-14(12)18(24)10-7-5-6-8-11(10)19(16)29-23-17/h5-9,15H,3-4H2,1-2H3
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MMDB

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UniChem
PCBioAssay
n/an/a 2.55E+4n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
The Cdc25B Phosphatase probe assessment dose response reproducibility assay has been developed to re-confirm actives that were identified in the Cdc2...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q25T3HWF
More data for this
Ligand-Target Pair