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PubMed code 16202589

Compile data set for download or QSAR
Found 11 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))		BDBM15361
PNG
((1aR,2Z,4E,14R,15aR)-8-chloro-9,11-dihydroxy-14-me...)
Show SMILES [H][C@@]12C[C@@H](C)OC(=O)c3c(O)cc(O)c(Cl)c3CC(=O)C=CC=C[C@@]1([H])O2 |r,w:22.22,20.20|
Show InChI InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/t9-,14-,15-/m1/s1
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n/an/a 150n/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: 5187-91 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.092
BindingDB Entry DOI: 10.7270/Q2HH6H9Z
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM15410
PNG
(N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]th...)
Show SMILES Oc1ccc(NS(=O)(=O)c2cccs2)cc1-c1c(O)ccc2ccccc12 |(-4.43,.59,;-4.43,2.13,;-5.77,2.9,;-5.77,4.45,;-4.43,5.22,;-4.43,6.76,;-3.1,7.53,;-3.87,8.86,;-2.33,6.19,;-1.77,8.3,;-2,9.82,;-.63,10.51,;.46,9.42,;-.25,8.05,;-3.1,4.45,;-3.1,2.9,;-1.77,2.13,;-1.77,.59,;-3.1,-.18,;-.43,-.18,;.9,.59,;.9,2.13,;2.23,2.91,;2.23,4.45,;.9,5.22,;-.43,4.45,;-.43,2.91,)|
Show InChI InChI=1S/C20H15NO4S2/c22-17-10-8-14(21-27(24,25)19-6-3-11-26-19)12-16(17)20-15-5-2-1-4-13(15)7-9-18(20)23/h1-12,21-23H
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n/an/a 600n/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: 5187-91 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.092
BindingDB Entry DOI: 10.7270/Q2HH6H9Z
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM15408
PNG
(2,5-dichloro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1...)
Show SMILES Oc1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1-c1c(O)ccc2ccccc12 |(-4.43,.59,;-4.43,2.13,;-5.77,2.9,;-5.77,4.45,;-4.43,5.22,;-4.43,6.76,;-3.1,7.53,;-3.87,8.86,;-2.33,6.19,;-1.77,8.3,;-.43,7.53,;.9,8.3,;2.23,7.53,;.9,9.84,;-.43,10.61,;-1.77,9.84,;-3.1,10.61,;-3.1,4.45,;-3.1,2.9,;-1.77,2.13,;-1.77,.59,;-3.1,-.18,;-.43,-.18,;.9,.59,;.9,2.13,;2.23,2.91,;2.23,4.45,;.9,5.22,;-.43,4.45,;-.43,2.91,)|
Show InChI InChI=1S/C22H15Cl2NO4S/c23-14-6-8-18(24)21(11-14)30(28,29)25-15-7-10-19(26)17(12-15)22-16-4-2-1-3-13(16)5-9-20(22)27/h1-12,25-27H
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n/an/a 700n/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: 5187-91 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.092
BindingDB Entry DOI: 10.7270/Q2HH6H9Z
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM15359
PNG
((4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2N=CC=C |r,w:16.16,38.39,t:28|
Show InChI InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-12,15-17,19,24-25,27,29,35-37H,1,13-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9?,18-10?,20-15+,33-12?/t17-,19+,24+,25+,27-,29+/m1/s1
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n/an/a 1.27E+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: 5187-91 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.092
BindingDB Entry DOI: 10.7270/Q2HH6H9Z
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM15404
PNG
(4-chloro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)...)
Show SMILES Oc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1-c1c(O)ccc2ccccc12 |(-4.43,.59,;-4.43,2.13,;-5.77,2.9,;-5.77,4.45,;-4.43,5.22,;-4.43,6.76,;-3.1,7.53,;-3.87,8.86,;-2.33,6.19,;-1.77,8.3,;-1.77,9.84,;-.43,10.61,;.9,9.84,;2.23,10.61,;.9,8.3,;-.43,7.53,;-3.1,4.45,;-3.1,2.9,;-1.77,2.13,;-1.77,.59,;-3.1,-.18,;-.43,-.18,;.9,.59,;.9,2.13,;2.23,2.91,;2.23,4.45,;.9,5.22,;-.43,4.45,;-.43,2.91,)|
Show InChI InChI=1S/C22H16ClNO4S/c23-15-6-9-17(10-7-15)29(27,28)24-16-8-12-20(25)19(13-16)22-18-4-2-1-3-14(18)5-11-21(22)26/h1-13,24-26H
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n/an/a 2.20E+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: 5187-91 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.092
BindingDB Entry DOI: 10.7270/Q2HH6H9Z
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM15402
PNG
(N-[4-hydroxy-3-(2-hydroxy-1-naphthalenyl)phenyl]be...)
Show SMILES Oc1ccc(NS(=O)(=O)c2ccccc2)cc1-c1c(O)ccc2ccccc12 |(-4.43,.59,;-4.43,2.13,;-5.77,2.9,;-5.77,4.45,;-4.43,5.22,;-4.43,6.76,;-3.1,7.53,;-3.87,8.86,;-2.33,6.19,;-1.77,8.3,;-1.77,9.84,;-.43,10.61,;.9,9.84,;.9,8.3,;-.43,7.53,;-3.1,4.45,;-3.1,2.9,;-1.77,2.13,;-1.77,.59,;-3.1,-.18,;-.43,-.18,;.9,.59,;.9,2.13,;2.23,2.91,;2.23,4.45,;.9,5.22,;-.43,4.45,;-.43,2.91,)|
Show InChI InChI=1S/C22H17NO4S/c24-20-13-11-16(23-28(26,27)17-7-2-1-3-8-17)14-19(20)22-18-9-5-4-6-15(18)10-12-21(22)25/h1-14,23-25H
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n/an/a 3.30E+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: 5187-91 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.092
BindingDB Entry DOI: 10.7270/Q2HH6H9Z
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM15405
PNG
(4-bromo-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)p...)
Show SMILES Oc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1-c1c(O)ccc2ccccc12 |(-4.43,.59,;-4.43,2.13,;-5.77,2.9,;-5.77,4.45,;-4.43,5.22,;-4.43,6.76,;-3.1,7.53,;-3.87,8.86,;-2.33,6.19,;-1.77,8.3,;-1.77,9.84,;-.43,10.61,;.9,9.84,;2.23,10.61,;.9,8.3,;-.43,7.53,;-3.1,4.45,;-3.1,2.9,;-1.77,2.13,;-1.77,.59,;-3.1,-.18,;-.43,-.18,;.9,.59,;.9,2.13,;2.23,2.91,;2.23,4.45,;.9,5.22,;-.43,4.45,;-.43,2.91,)|
Show InChI InChI=1S/C22H16BrNO4S/c23-15-6-9-17(10-7-15)29(27,28)24-16-8-12-20(25)19(13-16)22-18-4-2-1-3-14(18)5-11-21(22)26/h1-13,24-26H
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n/an/a 6.10E+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: 5187-91 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.092
BindingDB Entry DOI: 10.7270/Q2HH6H9Z
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM15406
PNG
(4-ethyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)p...)
Show SMILES CCc1ccc(cc1)S(=O)(=O)Nc1ccc(O)c(c1)-c1c(O)ccc2ccccc12 |(2.24,12.15,;2.23,10.61,;.9,9.84,;-.43,10.61,;-1.77,9.84,;-1.77,8.3,;-.43,7.53,;.9,8.3,;-3.1,7.53,;-3.87,8.86,;-2.33,6.19,;-4.43,6.76,;-4.43,5.22,;-5.77,4.45,;-5.77,2.9,;-4.43,2.13,;-4.43,.59,;-3.1,2.9,;-3.1,4.45,;-1.77,2.13,;-1.77,.59,;-3.1,-.18,;-.43,-.18,;.9,.59,;.9,2.13,;2.23,2.91,;2.23,4.45,;.9,5.22,;-.43,4.45,;-.43,2.91,)|
Show InChI InChI=1S/C24H21NO4S/c1-2-16-7-11-19(12-8-16)30(28,29)25-18-10-14-22(26)21(15-18)24-20-6-4-3-5-17(20)9-13-23(24)27/h3-15,25-27H,2H2,1H3
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n/an/a 6.60E+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: 5187-91 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.092
BindingDB Entry DOI: 10.7270/Q2HH6H9Z
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM15403
PNG
(4-fluoro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)...)
Show SMILES Oc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1-c1c(O)ccc2ccccc12 |(-4.43,.59,;-4.43,2.13,;-5.77,2.9,;-5.77,4.45,;-4.43,5.22,;-4.43,6.76,;-3.1,7.53,;-3.87,8.86,;-2.33,6.19,;-1.77,8.3,;-1.77,9.84,;-.43,10.61,;.9,9.84,;2.23,10.61,;.9,8.3,;-.43,7.53,;-3.1,4.45,;-3.1,2.9,;-1.77,2.13,;-1.77,.59,;-3.1,-.18,;-.43,-.18,;.9,.59,;.9,2.13,;2.23,2.91,;2.23,4.45,;.9,5.22,;-.43,4.45,;-.43,2.91,)|
Show InChI InChI=1S/C22H16FNO4S/c23-15-6-9-17(10-7-15)29(27,28)24-16-8-12-20(25)19(13-16)22-18-4-2-1-3-14(18)5-11-21(22)26/h1-13,24-26H
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n/an/a 8.80E+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: 5187-91 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.092
BindingDB Entry DOI: 10.7270/Q2HH6H9Z
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM15409
PNG
(N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]-2...)
Show SMILES Cc1cc(C)c(cc1C)S(=O)(=O)Nc1ccc(O)c(c1)-c1c(O)ccc2ccccc12 |(2.23,10.61,;.9,9.84,;-.43,10.61,;-1.77,9.84,;-3.1,10.61,;-1.77,8.3,;-.43,7.53,;.9,8.3,;2.23,7.53,;-3.1,7.53,;-3.87,8.86,;-2.33,6.19,;-4.43,6.76,;-4.43,5.22,;-5.77,4.45,;-5.77,2.9,;-4.43,2.13,;-4.43,.59,;-3.1,2.9,;-3.1,4.45,;-1.77,2.13,;-1.77,.59,;-3.1,-.18,;-.43,-.18,;.9,.59,;.9,2.13,;2.23,2.91,;2.23,4.45,;.9,5.22,;-.43,4.45,;-.43,2.91,)|
Show InChI InChI=1S/C25H23NO4S/c1-15-12-17(3)24(13-16(15)2)31(29,30)26-19-9-11-22(27)21(14-19)25-20-7-5-4-6-18(20)8-10-23(25)28/h4-14,26-28H,1-3H3
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n/an/a 1.52E+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: 5187-91 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.092
BindingDB Entry DOI: 10.7270/Q2HH6H9Z
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM15407
PNG
(4-tert-butyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1...)
Show SMILES CC(C)(C)c1ccc(cc1)S(=O)(=O)Nc1ccc(O)c(c1)-c1c(O)ccc2ccccc12 |(3.57,11.38,;2.23,10.61,;3,9.27,;1.46,11.94,;.9,9.84,;-.43,10.61,;-1.77,9.84,;-1.77,8.3,;-.43,7.53,;.9,8.3,;-3.1,7.53,;-3.87,8.86,;-2.33,6.19,;-4.43,6.76,;-4.43,5.22,;-5.77,4.45,;-5.77,2.9,;-4.43,2.13,;-4.43,.59,;-3.1,2.9,;-3.1,4.45,;-1.77,2.13,;-1.77,.59,;-3.1,-.18,;-.43,-.18,;.9,.59,;.9,2.13,;2.23,2.91,;2.23,4.45,;.9,5.22,;-.43,4.45,;-.43,2.91,)|
Show InChI InChI=1S/C26H25NO4S/c1-26(2,3)18-9-12-20(13-10-18)32(30,31)27-19-11-15-23(28)22(16-19)25-21-7-5-4-6-17(21)8-14-24(25)29/h4-16,27-29H,1-3H3
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n/an/a 2.64E+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: 5187-91 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.092
BindingDB Entry DOI: 10.7270/Q2HH6H9Z
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%