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PubMed code 16213716

Compile data set for download or QSAR
Found 16 hits of Enzyme Inhibition Constant Data   
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
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM15393
PNG
(3-(5-chloro-2,4-dihydroxyphenyl)-N-(4-acetylphenyl...)
Show SMILES CC(=O)c1ccc(NC(=O)c2c[nH]nc2-c2cc(Cl)c(O)cc2O)cc1
Show InChI InChI=1S/C18H14ClN3O4/c1-9(23)10-2-4-11(5-3-10)21-18(26)13-8-20-22-17(13)12-6-14(19)16(25)7-15(12)24/h2-8,24-25H,1H3,(H,20,22)(H,21,26)
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Article
PubMed
n/an/a 258n/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...


Bioorg Med Chem Lett 15: 5197-201 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.091
BindingDB Entry DOI: 10.7270/Q2N58JND
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM15399
PNG
(3-(5-chloro-2,4-dihydroxyphenyl)-N-[(4-sulfamoylph...)
Show SMILES NS(=O)(=O)c1ccc(CNC(=O)c2c[nH]nc2-c2cc(Cl)c(O)cc2O)cc1
Show InChI InChI=1S/C17H15ClN4O5S/c18-13-5-11(14(23)6-15(13)24)16-12(8-21-22-16)17(25)20-7-9-1-3-10(4-2-9)28(19,26)27/h1-6,8,23-24H,7H2,(H,20,25)(H,21,22)(H2,19,26,27)
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n/an/a 461n/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...


Bioorg Med Chem Lett 15: 5197-201 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.091
BindingDB Entry DOI: 10.7270/Q2N58JND
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM15397
PNG
(3-(5-chloro-2,4-dihydroxyphenyl)-N-[(4-fluoropheny...)
Show SMILES Oc1cc(O)c(cc1Cl)-c1n[nH]cc1C(=O)NCc1ccc(F)cc1
Show InChI InChI=1S/C17H13ClFN3O3/c18-13-5-11(14(23)6-15(13)24)16-12(8-21-22-16)17(25)20-7-9-1-3-10(19)4-2-9/h1-6,8,23-24H,7H2,(H,20,25)(H,21,22)
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n/an/a 5.35E+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...


Bioorg Med Chem Lett 15: 5197-201 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.091
BindingDB Entry DOI: 10.7270/Q2N58JND
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM15398
PNG
(3-(5-chloro-2,4-dihydroxyphenyl)-N-{[3-(trifluorom...)
Show SMILES Oc1cc(O)c(cc1Cl)-c1n[nH]cc1C(=O)NCc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C18H13ClF3N3O3/c19-13-5-11(14(26)6-15(13)27)16-12(8-24-25-16)17(28)23-7-9-2-1-3-10(4-9)18(20,21)22/h1-6,8,26-27H,7H2,(H,23,28)(H,24,25)
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n/an/a 5.40E+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...


Bioorg Med Chem Lett 15: 5197-201 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.091
BindingDB Entry DOI: 10.7270/Q2N58JND
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM15395
PNG
(3-(5-chloro-2,4-dihydroxyphenyl)-N-[(4-methoxyphen...)
Show SMILES COc1ccc(CNC(=O)c2c[nH]nc2-c2cc(Cl)c(O)cc2O)cc1
Show InChI InChI=1S/C18H16ClN3O4/c1-26-11-4-2-10(3-5-11)8-20-18(25)13-9-21-22-17(13)12-6-14(19)16(24)7-15(12)23/h2-7,9,23-24H,8H2,1H3,(H,20,25)(H,21,22)
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n/an/a 6.00E+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...


Bioorg Med Chem Lett 15: 5197-201 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.091
BindingDB Entry DOI: 10.7270/Q2N58JND
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM15389
PNG
(3-(5-chloro-2,4-dihydroxyphenyl)-N-(4-methoxypheny...)
Show SMILES COc1ccc(NC(=O)c2c[nH]nc2-c2cc(Cl)c(O)cc2O)cc1
Show InChI InChI=1S/C17H14ClN3O4/c1-25-10-4-2-9(3-5-10)20-17(24)12-8-19-21-16(12)11-6-13(18)15(23)7-14(11)22/h2-8,22-23H,1H3,(H,19,21)(H,20,24)
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n/an/a 6.00E+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...


Bioorg Med Chem Lett 15: 5197-201 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.091
BindingDB Entry DOI: 10.7270/Q2N58JND
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM15390
PNG
(3-(5-chloro-2,4-dihydroxyphenyl)-N-(4-chlorophenyl...)
Show SMILES Oc1cc(O)c(cc1Cl)-c1n[nH]cc1C(=O)Nc1ccc(Cl)cc1
Show InChI InChI=1S/C16H11Cl2N3O3/c17-8-1-3-9(4-2-8)20-16(24)11-7-19-21-15(11)10-5-12(18)14(23)6-13(10)22/h1-7,22-23H,(H,19,21)(H,20,24)
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n/an/a 6.90E+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...


Bioorg Med Chem Lett 15: 5197-201 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.091
BindingDB Entry DOI: 10.7270/Q2N58JND
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM15386
PNG
(3-(5-chloro-2,4-dihydroxyphenyl)-N-phenyl-1H-pyraz...)
Show SMILES Oc1cc(O)c(cc1Cl)-c1n[nH]cc1C(=O)Nc1ccccc1
Show InChI InChI=1S/C16H12ClN3O3/c17-12-6-10(13(21)7-14(12)22)15-11(8-18-20-15)16(23)19-9-4-2-1-3-5-9/h1-8,21-22H,(H,18,20)(H,19,23)
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n/an/a 7.10E+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...


Bioorg Med Chem Lett 15: 5197-201 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.091
BindingDB Entry DOI: 10.7270/Q2N58JND
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM15396
PNG
(3-(5-chloro-2,4-dihydroxyphenyl)-N-[(3-methoxyphen...)
Show SMILES COc1cccc(CNC(=O)c2c[nH]nc2-c2cc(Cl)c(O)cc2O)c1
Show InChI InChI=1S/C18H16ClN3O4/c1-26-11-4-2-3-10(5-11)8-20-18(25)13-9-21-22-17(13)12-6-14(19)16(24)7-15(12)23/h2-7,9,23-24H,8H2,1H3,(H,20,25)(H,21,22)
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n/an/a 1.07E+4n/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...


Bioorg Med Chem Lett 15: 5197-201 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.091
BindingDB Entry DOI: 10.7270/Q2N58JND
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM15388
PNG
(3-(5-chloro-2,4-dihydroxyphenyl)-N-(3-methoxypheny...)
Show SMILES COc1cccc(NC(=O)c2c[nH]nc2-c2cc(Cl)c(O)cc2O)c1
Show InChI InChI=1S/C17H14ClN3O4/c1-25-10-4-2-3-9(5-10)20-17(24)12-8-19-21-16(12)11-6-13(18)15(23)7-14(11)22/h2-8,22-23H,1H3,(H,19,21)(H,20,24)
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n/an/a 1.17E+4n/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...


Bioorg Med Chem Lett 15: 5197-201 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.091
BindingDB Entry DOI: 10.7270/Q2N58JND
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM15394
PNG
(3-(5-chloro-2,4-dihydroxyphenyl)-pyrazole-4-carbox...)
Show SMILES Oc1cc(O)c(cc1Cl)-c1n[nH]cc1C(=O)NCc1ccccc1
Show InChI InChI=1S/C17H14ClN3O3/c18-13-6-11(14(22)7-15(13)23)16-12(9-20-21-16)17(24)19-8-10-4-2-1-3-5-10/h1-7,9,22-23H,8H2,(H,19,24)(H,20,21)
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n/an/a 1.28E+4n/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...


Bioorg Med Chem Lett 15: 5197-201 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.091
BindingDB Entry DOI: 10.7270/Q2N58JND
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM15387
PNG
(3-(5-chloro-2,4-dihydroxyphenyl)-N-(4-hydroxypheny...)
Show SMILES Oc1ccc(NC(=O)c2c[nH]nc2-c2cc(Cl)c(O)cc2O)cc1
Show InChI InChI=1S/C16H12ClN3O4/c17-12-5-10(13(22)6-14(12)23)15-11(7-18-20-15)16(24)19-8-1-3-9(21)4-2-8/h1-7,21-23H,(H,18,20)(H,19,24)
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n/an/a 1.47E+4n/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...


Bioorg Med Chem Lett 15: 5197-201 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.091
BindingDB Entry DOI: 10.7270/Q2N58JND
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM15392
PNG
(3-(5-chloro-2,4-dihydroxyphenyl)-N-(4-acetamidophe...)
Show SMILES CC(=O)Nc1ccc(NC(=O)c2c[nH]nc2-c2cc(Cl)c(O)cc2O)cc1
Show InChI InChI=1S/C18H15ClN4O4/c1-9(24)21-10-2-4-11(5-3-10)22-18(27)13-8-20-23-17(13)12-6-14(19)16(26)7-15(12)25/h2-8,25-26H,1H3,(H,20,23)(H,21,24)(H,22,27)
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n/an/a 3.15E+4n/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...


Bioorg Med Chem Lett 15: 5197-201 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.091
BindingDB Entry DOI: 10.7270/Q2N58JND
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM15400
PNG
(3-(5-chloro-2,4-dihydroxyphenyl)-N-(furan-2-ylmeth...)
Show SMILES Oc1cc(O)c(cc1Cl)-c1n[nH]cc1C(=O)NCc1ccco1
Show InChI InChI=1S/C15H12ClN3O4/c16-11-4-9(12(20)5-13(11)21)14-10(7-18-19-14)15(22)17-6-8-2-1-3-23-8/h1-5,7,20-21H,6H2,(H,17,22)(H,18,19)
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n/an/a 3.56E+4n/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...


Bioorg Med Chem Lett 15: 5197-201 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.091
BindingDB Entry DOI: 10.7270/Q2N58JND
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM15391
PNG
(3-(5-chloro-2,4-dihydroxyphenyl)-N-(4-methoxypheny...)
Show SMILES COc1ccc(cc1)N(C)C(=O)c1c[nH]nc1-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C18H16ClN3O4/c1-22(10-3-5-11(26-2)6-4-10)18(25)13-9-20-21-17(13)12-7-14(19)16(24)8-15(12)23/h3-9,23-24H,1-2H3,(H,20,21)
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n/an/a>5.00E+4n/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...


Bioorg Med Chem Lett 15: 5197-201 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.091
BindingDB Entry DOI: 10.7270/Q2N58JND
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM15401
PNG
(3-(5-chloro-2,4-dihydroxyphenyl)-N-(pyridin-2-yl)-...)
Show SMILES Oc1cc(O)c(cc1Cl)-c1n[nH]cc1C(=O)Nc1ccccn1
Show InChI InChI=1S/C15H11ClN4O3/c16-10-5-8(11(21)6-12(10)22)14-9(7-18-20-14)15(23)19-13-3-1-2-4-17-13/h1-7,21-22H,(H,18,20)(H,17,19,23)
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n/an/a>5.00E+4n/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...


Bioorg Med Chem Lett 15: 5197-201 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.091
BindingDB Entry DOI: 10.7270/Q2N58JND
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%