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7 similar compounds to monomer 50409996

Compile data set for download or QSAR
Wt: 324.3
BDBM15363
Purchase
Wt: 358.7
BDBM15364
Wt: 324.3
BDBM33505
Wt: 342.7
BDBM50409988
Wt: 346.7
BDBM50409990
Wt: 342.7
BDBM50409991
Wt: 369.8
BDBM50409994

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 13 hits for monomerid = 15363,15364,33505,50409988,50409990,50409991,50409994   
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
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM15363
PNG
(4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1...)
Show SMILES Cc1[nH]nc(c1-c1ccc2OCCOc2c1)-c1ccc(O)cc1O
Show InChI InChI=1S/C18H16N2O4/c1-10-17(11-2-5-15-16(8-11)24-7-6-23-15)18(20-19-10)13-4-3-12(21)9-14(13)22/h2-5,8-9,21-22H,6-7H2,1H3,(H,19,20)
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PubMed
n/an/a 4.73E+3n/an/an/an/a7.422



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 48: 4212-5 (2005)


Article DOI: 10.1021/jm050355z
BindingDB Entry DOI: 10.7270/Q2WQ0216
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM15364
PNG
(4-chloro-6-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5...)
Show SMILES Cc1[nH]nc(c1-c1ccc2OCCOc2c1)-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C18H15ClN2O4/c1-9-17(10-2-3-15-16(6-10)25-5-4-24-15)18(21-20-9)11-7-12(19)14(23)8-13(11)22/h2-3,6-8,22-23H,4-5H2,1H3,(H,20,21)
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n/an/a 210n/an/an/an/a7.422



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 48: 4212-5 (2005)


Article DOI: 10.1021/jm050355z
BindingDB Entry DOI: 10.7270/Q2WQ0216
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM33505
PNG
((6E)-6-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-d...)
Show SMILES COc1ccc(-c2n[nH]cc2-c2ccc3OCCOc3c2)c(O)c1
Show InChI InChI=1S/C18H16N2O4/c1-22-12-3-4-13(15(21)9-12)18-14(10-19-20-18)11-2-5-16-17(8-11)24-7-6-23-16/h2-5,8-10,21H,6-7H2,1H3,(H,19,20)
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n/an/a>5.00E+4n/an/an/an/a7.523



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed using 217,350 compounds of the MLSCN library individually plated into 10ul 1536 compound plates at a concentration of 2.5 mM each, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2K64GDN
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM33505
PNG
((6E)-6-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-d...)
Show SMILES COc1ccc(-c2n[nH]cc2-c2ccc3OCCOc3c2)c(O)c1
Show InChI InChI=1S/C18H16N2O4/c1-22-12-3-4-13(15(21)9-12)18-14(10-19-20-18)11-2-5-16-17(8-11)24-7-6-23-16/h2-5,8-10,21H,6-7H2,1H3,(H,19,20)
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n/an/an/an/a 1.49E+3n/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 (2007)


BindingDB Entry DOI: 10.7270/Q2ZC817P
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM33505
PNG
((6E)-6-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-d...)
Show SMILES COc1ccc(-c2n[nH]cc2-c2ccc3OCCOc3c2)c(O)c1
Show InChI InChI=1S/C18H16N2O4/c1-22-12-3-4-13(15(21)9-12)18-14(10-19-20-18)11-2-5-16-17(8-11)24-7-6-23-16/h2-5,8-10,21H,6-7H2,1H3,(H,19,20)
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n/an/an/an/a>1.00E+3n/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 (2007)


BindingDB Entry DOI: 10.7270/Q25X2795
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM33505
PNG
((6E)-6-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-d...)
Show SMILES COc1ccc(-c2n[nH]cc2-c2ccc3OCCOc3c2)c(O)c1
Show InChI InChI=1S/C18H16N2O4/c1-22-12-3-4-13(15(21)9-12)18-14(10-19-20-18)11-2-5-16-17(8-11)24-7-6-23-16/h2-5,8-10,21H,6-7H2,1H3,(H,19,20)
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n/an/an/an/a 986n/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 (2007)


BindingDB Entry DOI: 10.7270/Q2251GJ9
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM50409994
PNG
(CHEMBL188495)
Show SMILES Oc1cc(O)c(cc1Cl)-c1n[nH]cc1-c1cccc(OCCCC#N)c1
Show InChI InChI=1S/C19H16ClN3O3/c20-16-9-14(17(24)10-18(16)25)19-15(11-22-23-19)12-4-3-5-13(8-12)26-7-2-1-6-21/h3-5,8-11,24-25H,1-2,7H2,(H,22,23)
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n/an/a 2.40E+3n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of yeast Hsp90 ATPase activity


Bioorg Med Chem Lett 15: 3338-43 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.046
BindingDB Entry DOI: 10.7270/Q22808T2
More data for this
Ligand-Target Pair
Hsf1 protein


(Mus musculus)
BDBM33505
PNG
((6E)-6-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-d...)
Show SMILES COc1ccc(-c2n[nH]cc2-c2ccc3OCCOc3c2)c(O)c1
Show InChI InChI=1S/C18H16N2O4/c1-22-12-3-4-13(15(21)9-12)18-14(10-19-20-18)11-2-5-16-17(8-11)24-7-6-23-16/h2-5,8-10,21H,6-7H2,1H3,(H,19,20)
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n/an/an/an/a 2.80E+3n/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: Modified NIH3T3, transformed to express firefly...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2MW2FKX
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM50409988
PNG
(CHEMBL187678)
Show SMILES Cc1[nH]nc(c1-c1ccc2OCCOc2c1)-c1cc(Cl)ccc1O
Show InChI InChI=1S/C18H15ClN2O3/c1-10-17(11-2-5-15-16(8-11)24-7-6-23-15)18(21-20-10)13-9-12(19)3-4-14(13)22/h2-5,8-9,22H,6-7H2,1H3,(H,20,21)
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n/an/a 2.55E+4n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of yeast Hsp90 ATPase activity


Bioorg Med Chem Lett 15: 3338-43 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.046
BindingDB Entry DOI: 10.7270/Q22808T2
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM50409990
PNG
(CHEMBL190249)
Show SMILES COc1ccc(cc1OC)-c1c[nH]nc1-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C17H15ClN2O4/c1-23-15-4-3-9(5-16(15)24-2)11-8-19-20-17(11)10-6-12(18)14(22)7-13(10)21/h3-8,21-22H,1-2H3,(H,19,20)
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n/an/a 2.40E+3n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of yeast Hsp90 ATPase activity


Bioorg Med Chem Lett 15: 3338-43 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.046
BindingDB Entry DOI: 10.7270/Q22808T2
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM50409991
PNG
(CHEMBL187670)
Show SMILES Cc1[nH]nc(c1-c1ccc2OCCOc2c1)-c1ccc(O)c(Cl)c1
Show InChI InChI=1S/C18H15ClN2O3/c1-10-17(11-3-5-15-16(9-11)24-7-6-23-15)18(21-20-10)12-2-4-14(22)13(19)8-12/h2-5,8-9,22H,6-7H2,1H3,(H,20,21)
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n/an/a>1.00E+5n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of yeast Hsp90 ATPase activity


Bioorg Med Chem Lett 15: 3338-43 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.046
BindingDB Entry DOI: 10.7270/Q22808T2
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM15363
PNG
(4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1...)
Show SMILES Cc1[nH]nc(c1-c1ccc2OCCOc2c1)-c1ccc(O)cc1O
Show InChI InChI=1S/C18H16N2O4/c1-10-17(11-2-5-15-16(8-11)24-7-6-23-15)18(20-19-10)13-4-3-12(21)9-14(13)22/h2-5,8-9,21-22H,6-7H2,1H3,(H,19,20)
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n/an/a 6.08E+4n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of yeast Hsp90 ATPase activity


Bioorg Med Chem Lett 15: 3338-43 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.046
BindingDB Entry DOI: 10.7270/Q22808T2
More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens (Human))
BDBM33505
PNG
((6E)-6-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-d...)
Show SMILES COc1ccc(-c2n[nH]cc2-c2ccc3OCCOc3c2)c(O)c1
Show InChI InChI=1S/C18H16N2O4/c1-22-12-3-4-13(15(21)9-12)18-14(10-19-20-18)11-2-5-16-17(8-11)24-7-6-23-16/h2-5,8-10,21H,6-7H2,1H3,(H,19,20)
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n/an/a 5.00E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2GH9GC8
More data for this
Ligand-Target Pair