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PubMed code 18020435

Compile data set for download or QSAR
Found 55 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))		BDBM20927
PNG
(4-{4-[(diethylamino)methyl]phenyl}-5-[2,4-dihydrox...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN(CC)CC)cc1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C26H33N3O4/c1-6-27-26(32)24-23(18-11-9-17(10-12-18)15-29(7-2)8-3)25(33-28-24)20-13-19(16(4)5)21(30)14-22(20)31/h9-14,16,30-31H,6-8,15H2,1-5H3,(H,27,32)
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n/an/a 6n/a 6n/an/an/an/a



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 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM20928
PNG
(5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-N-ethyl-4-...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCCCC2)cc1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C27H33N3O4/c1-4-28-27(33)25-24(19-10-8-18(9-11-19)16-30-12-6-5-7-13-30)26(34-29-25)21-14-20(17(2)3)22(31)15-23(21)32/h8-11,14-15,17,31-32H,4-7,12-13,16H2,1-3H3,(H,28,33)
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n/an/a 6n/a 40n/an/an/an/a



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 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM20924
PNG
(5-(5-tert-butyl-2,4-dihydroxyphenyl)-N-ethyl-4-[4-...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(c(O)cc1O)C(C)(C)C
Show InChI InChI=1S/C27H33N3O5/c1-5-28-26(33)24-23(18-8-6-17(7-9-18)16-30-10-12-34-13-11-30)25(35-29-24)19-14-20(27(2,3)4)22(32)15-21(19)31/h6-9,14-15,31-32H,5,10-13,16H2,1-4H3,(H,28,33)
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n/an/a 8n/a 70n/an/an/an/a



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 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM20925
PNG
(5-(5-tert-butyl-2,4-dihydroxyphenyl)-N-ethyl-4-[4-...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCCCC2)cc1)-c1cc(c(O)cc1O)C(C)(C)C
Show InChI InChI=1S/C28H35N3O4/c1-5-29-27(34)25-24(19-11-9-18(10-12-19)17-31-13-7-6-8-14-31)26(35-30-25)20-15-21(28(2,3)4)23(33)16-22(20)32/h9-12,15-16,32-33H,5-8,13-14,17H2,1-4H3,(H,29,34)
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n/an/a 11n/a 65n/an/an/an/a



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 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM20914
PNG
(4-{4-[(diethylamino)methyl]phenyl}-N-ethyl-5-(5-et...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN(CC)CC)cc1)-c1cc(CC)c(O)cc1O
Show InChI InChI=1S/C25H31N3O4/c1-5-17-13-19(21(30)14-20(17)29)24-22(23(27-32-24)25(31)26-6-2)18-11-9-16(10-12-18)15-28(7-3)8-4/h9-14,29-30H,5-8,15H2,1-4H3,(H,26,31)
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n/an/a 13n/a 41n/an/an/an/a



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 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM20919
PNG
(5-(2,4-dihydroxy-5-phenylphenyl)-N-ethyl-4-[4-(pip...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCCCC2)cc1)-c1cc(c(O)cc1O)-c1ccccc1
Show InChI InChI=1S/C30H31N3O4/c1-2-31-30(36)28-27(22-13-11-20(12-14-22)19-33-15-7-4-8-16-33)29(37-32-28)24-17-23(25(34)18-26(24)35)21-9-5-3-6-10-21/h3,5-6,9-14,17-18,34-35H,2,4,7-8,15-16,19H2,1H3,(H,31,36)
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n/an/a 14n/a 86n/an/an/an/a



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 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM20921
PNG
(5-[2,4-dihydroxy-5-(2-methylphenyl)phenyl]-N-ethyl...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCCCC2)cc1)-c1cc(c(O)cc1O)-c1ccccc1C
Show InChI InChI=1S/C31H33N3O4/c1-3-32-31(37)29-28(22-13-11-21(12-14-22)19-34-15-7-4-8-16-34)30(38-33-29)25-17-24(26(35)18-27(25)36)23-10-6-5-9-20(23)2/h5-6,9-14,17-18,35-36H,3-4,7-8,15-16,19H2,1-2H3,(H,32,37)
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n/an/a 14n/a 114n/an/an/an/a



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 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM20901
PNG
(5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-{[(2...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CNCCS(C)(=O)=O)cc1)-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C22H24ClN3O6S/c1-3-25-22(29)20-19(21(32-26-20)15-10-16(23)18(28)11-17(15)27)14-6-4-13(5-7-14)12-24-8-9-33(2,30)31/h4-7,10-11,24,27-28H,3,8-9,12H2,1-2H3,(H,25,29)
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n/an/a 14n/a 1.98E+3n/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 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM20930
PNG
(Isoxazole, 70 | N-ethyl-5-(5-ethyl-2-hydroxy-4-met...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(CC)c(OC)cc1O
Show InChI InChI=1S/C26H31N3O5/c1-4-18-14-20(21(30)15-22(18)32-3)25-23(24(28-34-25)26(31)27-5-2)19-8-6-17(7-9-19)16-29-10-12-33-13-11-29/h6-9,14-15,30H,4-5,10-13,16H2,1-3H3,(H,27,31)
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n/an/a 15n/a 80n/an/an/an/a



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 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM20908
PNG
(5-(5-chloro-2,4-dihydroxyphenyl)-4-{4-[(dimethylam...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN(C)C)cc1)-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C21H22ClN3O4/c1-4-23-21(28)19-18(13-7-5-12(6-8-13)11-25(2)3)20(29-24-19)14-9-15(22)17(27)10-16(14)26/h5-10,26-27H,4,11H2,1-3H3,(H,23,28)
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n/an/a 18n/a 69n/an/an/an/a



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 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM20905
PNG
(5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(pip...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCCCC2)cc1)-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C24H26ClN3O4/c1-2-26-24(31)22-21(23(32-27-22)17-12-18(25)20(30)13-19(17)29)16-8-6-15(7-9-16)14-28-10-4-3-5-11-28/h6-9,12-13,29-30H,2-5,10-11,14H2,1H3,(H,26,31)
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n/an/a 19n/a 61n/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 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM20915
PNG
(Isoxazole, 40i | N-ethyl-5-{5-[2-(4-fluorophenyl)e...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(CCc2ccc(F)cc2)c(O)cc1O
Show InChI InChI=1S/C31H32FN3O5/c1-2-33-31(38)29-28(22-8-4-21(5-9-22)19-35-13-15-39-16-14-35)30(40-34-29)25-17-23(26(36)18-27(25)37)10-3-20-6-11-24(32)12-7-20/h4-9,11-12,17-18,36-37H,2-3,10,13-16,19H2,1H3,(H,33,38)
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n/an/a 20n/a 39n/an/an/an/a



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 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM20903
PNG
(5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(mor...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C23H24ClN3O5/c1-2-25-23(30)21-20(22(32-26-21)16-11-17(24)19(29)12-18(16)28)15-5-3-14(4-6-15)13-27-7-9-31-10-8-27/h3-6,11-12,28-29H,2,7-10,13H2,1H3,(H,25,30)
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n/an/a 21n/a 83n/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 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM20926
PNG
(5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-N-ethyl-4-...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C26H31N3O5/c1-4-27-26(32)24-23(18-7-5-17(6-8-18)15-29-9-11-33-12-10-29)25(34-28-24)20-13-19(16(2)3)21(30)14-22(20)31/h5-8,13-14,16,30-31H,4,9-12,15H2,1-3H3,(H,27,32)
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n/an/a 21n/a 16n/an/an/an/a



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 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM20900
PNG
(5-(5-chloro-2,4-dihydroxyphenyl)-4-{4-[(1,1-dioxo-...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCS(=O)(=O)CC2)cc1)-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C23H24ClN3O6S/c1-2-25-23(30)21-20(22(33-26-21)16-11-17(24)19(29)12-18(16)28)15-5-3-14(4-6-15)13-27-7-9-34(31,32)10-8-27/h3-6,11-12,28-29H,2,7-10,13H2,1H3,(H,25,30)
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n/an/a 21n/a 470n/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 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM20918
PNG
(5-(2,4-dihydroxy-5-phenylphenyl)-N-ethyl-4-[4-(mor...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(c(O)cc1O)-c1ccccc1
Show InChI InChI=1S/C29H29N3O5/c1-2-30-29(35)27-26(21-10-8-19(9-11-21)18-32-12-14-36-15-13-32)28(37-31-27)23-16-22(24(33)17-25(23)34)20-6-4-3-5-7-20/h3-11,16-17,33-34H,2,12-15,18H2,1H3,(H,30,35)
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n/an/a 22n/a 152n/an/an/an/a



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 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM15372
PNG
(3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-meth...)
Show SMILES CCNC(=O)c1[nH]nc(c1-c1ccc(OC)cc1)-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C19H18ClN3O4/c1-3-21-19(26)18-16(10-4-6-11(27-2)7-5-10)17(22-23-18)12-8-13(20)15(25)9-14(12)24/h4-9,24-25H,3H2,1-2H3,(H,21,26)(H,22,23)
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n/an/a 25n/a 260n/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 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM20917
PNG
(Isoxazole, 40j | N-ethyl-5-{5-[2-(3-fluorophenyl)e...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(CCc2cccc(F)c2)c(O)cc1O
Show InChI InChI=1S/C31H32FN3O5/c1-2-33-31(38)29-28(22-9-7-21(8-10-22)19-35-12-14-39-15-13-35)30(40-34-29)25-17-23(26(36)18-27(25)37)11-6-20-4-3-5-24(32)16-20/h3-5,7-10,16-18,36-37H,2,6,11-15,19H2,1H3,(H,33,38)
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n/an/a 26n/a 58n/an/an/an/a



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 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM20916
PNG
(Isoxazole, 41i | N-ethyl-5-{5-[2-(4-fluorophenyl)e...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCCCC2)cc1)-c1cc(CCc2ccc(F)cc2)c(O)cc1O
Show InChI InChI=1S/C32H34FN3O4/c1-2-34-32(39)30-29(23-11-7-22(8-12-23)20-36-16-4-3-5-17-36)31(40-35-30)26-18-24(27(37)19-28(26)38)13-6-21-9-14-25(33)15-10-21/h7-12,14-15,18-19,37-38H,2-6,13,16-17,20H2,1H3,(H,34,39)
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n/an/a 26n/a 29n/an/an/an/a



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 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM20886
PNG
(3-(5-chloro-2,4-dihydroxyphenyl)-4-{4-[(1,1-dioxo-...)
Show SMILES CCNC(=O)c1[nH]nc(c1-c1ccc(CN2CCS(=O)(=O)CC2)cc1)-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C23H25ClN4O5S/c1-2-25-23(31)22-20(21(26-27-22)16-11-17(24)19(30)12-18(16)29)15-5-3-14(4-6-15)13-28-7-9-34(32,33)10-8-28/h3-6,11-12,29-30H,2,7-10,13H2,1H3,(H,25,31)(H,26,27)
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n/an/a 27n/a 826n/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 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM20906
PNG
(5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-{4-[(4-...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCC(O)CC2)cc1)-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C24H26ClN3O5/c1-2-26-24(32)22-21(23(33-27-22)17-11-18(25)20(31)12-19(17)30)15-5-3-14(4-6-15)13-28-9-7-16(29)8-10-28/h3-6,11-12,16,29-31H,2,7-10,13H2,1H3,(H,26,32)
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n/an/a 28n/a 1.29E+3n/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 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM20899
PNG
(5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-meth...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(OC)cc1)-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C19H17ClN2O5/c1-3-21-19(25)17-16(10-4-6-11(26-2)7-5-10)18(27-22-17)12-8-13(20)15(24)9-14(12)23/h4-9,23-24H,3H2,1-2H3,(H,21,25)
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n/an/a 28n/a 120n/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 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM20913
PNG
(Isoxazole, 40d | N-ethyl-5-(5-ethyl-2,4-dihydroxyp...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(CC)c(O)cc1O
Show InChI InChI=1S/C25H29N3O5/c1-3-17-13-19(21(30)14-20(17)29)24-22(23(27-33-24)25(31)26-4-2)18-7-5-16(6-8-18)15-28-9-11-32-12-10-28/h5-8,13-14,29-30H,3-4,9-12,15H2,1-2H3,(H,26,31)
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n/an/a 29n/a 25n/an/an/an/a



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 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM20912
PNG
(5-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-N-ethyl-...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(CCc2ccccc2)c(O)cc1O
Show InChI InChI=1S/C31H33N3O5/c1-2-32-31(37)29-28(23-11-9-22(10-12-23)20-34-14-16-38-17-15-34)30(39-33-29)25-18-24(26(35)19-27(25)36)13-8-21-6-4-3-5-7-21/h3-7,9-12,18-19,35-36H,2,8,13-17,20H2,1H3,(H,32,37)
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n/an/a 32n/a 29n/an/an/an/a



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 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM20885
PNG
(3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-{[(2...)
Show SMILES CCNC(=O)c1[nH]nc(c1-c1ccc(CNCCS(C)(=O)=O)cc1)-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C22H25ClN4O5S/c1-3-25-22(30)21-19(20(26-27-21)15-10-16(23)18(29)11-17(15)28)14-6-4-13(5-7-14)12-24-8-9-33(2,31)32/h4-7,10-11,24,28-29H,3,8-9,12H2,1-2H3,(H,25,30)(H,26,27)
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n/an/a 35n/a 2.16E+3n/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 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM20923
PNG
(5-[2,4-dihydroxy-5-(2-methylpropyl)phenyl]-N-ethyl...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(CC(C)C)c(O)cc1O
Show InChI InChI=1S/C27H33N3O5/c1-4-28-27(33)25-24(19-7-5-18(6-8-19)16-30-9-11-34-12-10-30)26(35-29-25)21-14-20(13-17(2)3)22(31)15-23(21)32/h5-8,14-15,17,31-32H,4,9-13,16H2,1-3H3,(H,28,33)
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n/an/a 35n/a 133n/an/an/an/a



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 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM20922
PNG
(Isoxazole, 41k | N-ethyl-5-[5-(4-fluorophenyl)-2,4...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCCCC2)cc1)-c1cc(c(O)cc1O)-c1ccc(F)cc1
Show InChI InChI=1S/C30H30FN3O4/c1-2-32-30(37)28-27(21-8-6-19(7-9-21)18-34-14-4-3-5-15-34)29(38-33-28)24-16-23(25(35)17-26(24)36)20-10-12-22(31)13-11-20/h6-13,16-17,35-36H,2-5,14-15,18H2,1H3,(H,32,37)
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n/an/a 36n/a 35n/an/an/an/a



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 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM20887
PNG
(3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(mor...)
Show SMILES CCNC(=O)c1[nH]nc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C23H25ClN4O4/c1-2-25-23(31)22-20(21(26-27-22)16-11-17(24)19(30)12-18(16)29)15-5-3-14(4-6-15)13-28-7-9-32-10-8-28/h3-6,11-12,29-30H,2,7-10,13H2,1H3,(H,25,31)(H,26,27)
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n/an/a 37n/a 290n/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 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM20920
PNG
(Isoxazole, 40l | N-ethyl-5-[5-(2-fluorophenyl)-2,4...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(c(O)cc1O)-c1ccccc1F
Show InChI InChI=1S/C29H28FN3O5/c1-2-31-29(36)27-26(19-9-7-18(8-10-19)17-33-11-13-37-14-12-33)28(38-32-27)22-15-21(24(34)16-25(22)35)20-5-3-4-6-23(20)30/h3-10,15-16,34-35H,2,11-14,17H2,1H3,(H,31,36)
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n/an/a 39n/a 87n/an/an/an/a



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 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM20902
PNG
(5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-{4-[(4-...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCN(C)CC2)cc1)-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C24H27ClN4O4/c1-3-26-24(32)22-21(23(33-27-22)17-12-18(25)20(31)13-19(17)30)16-6-4-15(5-7-16)14-29-10-8-28(2)9-11-29/h4-7,12-13,30-31H,3,8-11,14H2,1-2H3,(H,26,32)
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n/an/a 39n/a 125n/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 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM20907
PNG
(5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(pyr...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCCC2)cc1)-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C23H24ClN3O4/c1-2-25-23(30)21-20(15-7-5-14(6-8-15)13-27-9-3-4-10-27)22(31-26-21)16-11-17(24)19(29)12-18(16)28/h5-8,11-12,28-29H,2-4,9-10,13H2,1H3,(H,25,30)
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n/an/a 39n/a 118n/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 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM20888
PNG
(3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-({1-...)
Show SMILES CCNC(=O)c1[nH]nc(c1-c1ccc(CNC(=O)CC2CCCN2)cc1)-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C25H28ClN5O4/c1-2-27-25(35)24-22(23(30-31-24)17-11-18(26)20(33)12-19(17)32)15-7-5-14(6-8-15)13-29-21(34)10-16-4-3-9-28-16/h5-8,11-12,16,28,32-33H,2-4,9-10,13H2,1H3,(H,27,35)(H,29,34)(H,30,31)
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n/an/a 57n/a 275n/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 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM20904
PNG
(5-(5-chloro-2,4-dihydroxyphenyl)-4-{4-[(diethylami...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN(CC)CC)cc1)-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C23H26ClN3O4/c1-4-25-23(30)21-20(15-9-7-14(8-10-15)13-27(5-2)6-3)22(31-26-21)16-11-17(24)19(29)12-18(16)28/h7-12,28-29H,4-6,13H2,1-3H3,(H,25,30)
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n/an/a 64n/a 56n/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 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM20929
PNG
(5-(2,4-dihydroxy-5-phenylphenyl)-N-ethyl-4-{4-[(et...)
Show SMILES CCNCc1ccc(cc1)-c1c(noc1-c1cc(c(O)cc1O)-c1ccccc1)C(=O)NCC
Show InChI InChI=1S/C27H27N3O4/c1-3-28-16-17-10-12-19(13-11-17)24-25(27(33)29-4-2)30-34-26(24)21-14-20(22(31)15-23(21)32)18-8-6-5-7-9-18/h5-15,28,31-32H,3-4,16H2,1-2H3,(H,29,33)
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n/an/a 74n/a 91n/an/an/an/a



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 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM20884
PNG
(N-({4-[3-(5-chloro-2,4-dihydroxyphenyl)-5-(ethylca...)
Show SMILES CCNC(=O)c1[nH]nc(c1-c1ccc(CNC(=O)C2CCCN(C)C2)cc1)-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C26H30ClN5O4/c1-3-28-26(36)24-22(23(30-31-24)18-11-19(27)21(34)12-20(18)33)16-8-6-15(7-9-16)13-29-25(35)17-5-4-10-32(2)14-17/h6-9,11-12,17,33-34H,3-5,10,13-14H2,1-2H3,(H,28,36)(H,29,35)(H,30,31)
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n/an/a 115n/a 3.47E+3n/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 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM20909
PNG
(5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-(mor...)
Show SMILES CCNC(=O)c1noc(c1-c1cccc(CN2CCOCC2)c1)-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C23H24ClN3O5/c1-2-25-23(30)21-20(22(32-26-21)16-11-17(24)19(29)12-18(16)28)15-5-3-4-14(10-15)13-27-6-8-31-9-7-27/h3-5,10-12,28-29H,2,6-9,13H2,1H3,(H,25,30)
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n/an/a 127n/a 634n/an/an/an/a



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 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM20889
PNG
(4-(4-{[bis(2-hydroxyethyl)amino]methyl}phenyl)-3-(...)
Show SMILES CCNC(=O)c1[nH]nc(c1-c1ccc(CN(CCO)CCO)cc1)-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C23H27ClN4O5/c1-2-25-23(33)22-20(21(26-27-22)16-11-17(24)19(32)12-18(16)31)15-5-3-14(4-6-15)13-28(7-9-29)8-10-30/h3-6,11-12,29-32H,2,7-10,13H2,1H3,(H,25,33)(H,26,27)
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n/an/a 142n/a 7.80E+3n/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 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM20883
PNG
(3-(5-chloro-2,4-dihydroxyphenyl)-4-{4-[(diethylami...)
Show SMILES CCNC(=O)c1[nH]nc(c1-c1ccc(CN(CC)CC)cc1)-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C23H27ClN4O3/c1-4-25-23(31)22-20(15-9-7-14(8-10-15)13-28(5-2)6-3)21(26-27-22)16-11-17(24)19(30)12-18(16)29/h7-12,29-30H,4-6,13H2,1-3H3,(H,25,31)(H,26,27)
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n/an/a 146n/a 315n/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 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM20890
PNG
(3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-(mor...)
Show SMILES CCNC(=O)c1[nH]nc(c1-c1cccc(CN2CCOCC2)c1)-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C23H25ClN4O4/c1-2-25-23(31)22-20(21(26-27-22)16-11-17(24)19(30)12-18(16)29)15-5-3-4-14(10-15)13-28-6-8-32-9-7-28/h3-5,10-12,29-30H,2,6-9,13H2,1H3,(H,25,31)(H,26,27)
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n/an/a 222n/a 2.69E+3n/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 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM20892
PNG
(3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-{3-[({[...)
Show SMILES CCNC(=O)c1[nH]nc(c1-c1cccc(CNCc2ccccc2C(F)(F)F)c1)-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C27H24ClF3N4O3/c1-2-33-26(38)25-23(24(34-35-25)18-11-20(28)22(37)12-21(18)36)16-8-5-6-15(10-16)13-32-14-17-7-3-4-9-19(17)27(29,30)31/h3-12,32,36-37H,2,13-14H2,1H3,(H,33,38)(H,34,35)
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n/an/a 231n/a 3.11E+3n/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 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM20911
PNG
(5-(5-chloro-2,4-dihydroxyphenyl)-4-{3-[(4-acetylpi...)
Show SMILES CCNC(=O)c1noc(c1-c1cccc(CN2CCN(CC2)C(C)=O)c1)-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C25H27ClN4O5/c1-3-27-25(34)23-22(24(35-28-23)18-12-19(26)21(33)13-20(18)32)17-6-4-5-16(11-17)14-29-7-9-30(10-8-29)15(2)31/h4-6,11-13,32-33H,3,7-10,14H2,1-2H3,(H,27,34)
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n/an/a 239n/a 6.76E+3n/an/an/an/a



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 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM20881
PNG
(3-(5-chloro-2,4-dihydroxyphenyl)-N-[(4-acetylpheny...)
Show SMILES CC(=O)c1ccc(CNC(=O)c2c[nH]nc2-c2cc(Cl)c(O)cc2O)cc1
Show InChI InChI=1S/C19H16ClN3O4/c1-10(24)12-4-2-11(3-5-12)8-21-19(27)14-9-22-23-18(14)13-6-15(20)17(26)7-16(13)25/h2-7,9,25-26H,8H2,1H3,(H,21,27)(H,22,23)
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n/an/a 258n/a 1.16E+4n/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 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM15362
PNG
(4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1...)
Show SMILES CCc1cc(-c2n[nH]c(C)c2-c2ccc3OCCOc3c2)c(O)cc1O
Show InChI InChI=1S/C20H20N2O4/c1-3-12-8-14(16(24)10-15(12)23)20-19(11(2)21-22-20)13-4-5-17-18(9-13)26-7-6-25-17/h4-5,8-10,23-24H,3,6-7H2,1-2H3,(H,21,22)
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n/an/a 280n/a 5.80E+3n/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 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM20910
PNG
(5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-{3-[(4-...)
Show SMILES CCNC(=O)c1noc(c1-c1cccc(CN2CCN(C)CC2)c1)-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C24H27ClN4O4/c1-3-26-24(32)22-21(23(33-27-22)17-12-18(25)20(31)13-19(17)30)16-6-4-5-15(11-16)14-29-9-7-28(2)8-10-29/h4-6,11-13,30-31H,3,7-10,14H2,1-2H3,(H,26,32)
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n/an/a 343n/a 2.78E+3n/an/an/an/a



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 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM20896
PNG
(3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-({[2...)
Show SMILES CCNC(=O)c1[nH]nc(c1-c1cccc(CNCCN2CCOCC2)c1)-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C25H30ClN5O4/c1-2-28-25(34)24-22(23(29-30-24)18-13-19(26)21(33)14-20(18)32)17-5-3-4-16(12-17)15-27-6-7-31-8-10-35-11-9-31/h3-5,12-14,27,32-33H,2,6-11,15H2,1H3,(H,28,34)(H,29,30)
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n/an/a 431n/a 1.25E+4n/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 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM20931
PNG
(Isoxazole, 71 | N-ethyl-5-(5-ethyl-4-hydroxy-2-met...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(CC)c(O)cc1OC
Show InChI InChI=1S/C26H31N3O5/c1-4-18-14-20(22(32-3)15-21(18)30)25-23(24(28-34-25)26(31)27-5-2)19-8-6-17(7-9-19)16-29-10-12-33-13-11-29/h6-9,14-15,30H,4-5,10-13,16H2,1-3H3,(H,27,31)
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n/an/a 540n/a 2.15E+3n/an/an/an/a



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 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM20882
PNG
(4-[4-(4-benzylpiperazin-1-yl)-1H-pyrazol-3-yl]-6-c...)
Show SMILES Oc1cc(O)c(cc1Cl)-c1n[nH]cc1N1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C20H21ClN4O2/c21-16-10-15(18(26)11-19(16)27)20-17(12-22-23-20)25-8-6-24(7-9-25)13-14-4-2-1-3-5-14/h1-5,10-12,26-27H,6-9,13H2,(H,22,23)
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n/an/a 600n/a 6.50E+3n/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 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM20894
PNG
(3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(3-{[(2...)
Show SMILES CCNC(=O)c1[nH]nc(c1-c1cccc(CNCCOC)c1)-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C22H25ClN4O4/c1-3-25-22(30)21-19(14-6-4-5-13(9-14)12-24-7-8-31-2)20(26-27-21)15-10-16(23)18(29)11-17(15)28/h4-6,9-11,24,28-29H,3,7-8,12H2,1-2H3,(H,25,30)(H,26,27)
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n/an/a 728n/a 1.29E+4n/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 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM20897
PNG
(3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(3-{[(2...)
Show SMILES CCNC(=O)c1[nH]nc(c1-c1cccc(CN(C)CCO)c1)-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C22H25ClN4O4/c1-3-24-22(31)21-19(14-6-4-5-13(9-14)12-27(2)7-8-28)20(25-26-21)15-10-16(23)18(30)11-17(15)29/h4-6,9-11,28-30H,3,7-8,12H2,1-2H3,(H,24,31)(H,25,26)
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n/an/a 914n/a 9.24E+3n/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 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM20891
PNG
(3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-({[2...)
Show SMILES CCNC(=O)c1[nH]nc(c1-c1cccc(CNCCN2CCCCC2)c1)-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C26H32ClN5O3/c1-2-29-26(35)25-23(24(30-31-25)19-14-20(27)22(34)15-21(19)33)18-8-6-7-17(13-18)16-28-9-12-32-10-4-3-5-11-32/h6-8,13-15,28,33-34H,2-5,9-12,16H2,1H3,(H,29,35)(H,30,31)
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n/an/a 1.00E+3n/a 2.51E+4n/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 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
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/a 160n/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 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM20895
PNG
(3-(5-chloro-2,4-dihydroxyphenyl)-4-{3-[(4-acetylpi...)
Show SMILES CCNC(=O)c1[nH]nc(c1-c1cccc(CN2CCN(CC2)C(C)=O)c1)-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C25H28ClN5O4/c1-3-27-25(35)24-22(23(28-29-24)18-12-19(26)21(34)13-20(18)33)17-6-4-5-16(11-17)14-30-7-9-31(10-8-30)15(2)32/h4-6,11-13,33-34H,3,7-10,14H2,1-2H3,(H,27,35)(H,28,29)
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n/an/a 1.29E+3n/a 3.27E+4n/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 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM20932
PNG
(Isoxazole, 72 | N-ethyl-5-(5-ethyl-2,4-dimethoxyph...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(CC)c(OC)cc1OC
Show InChI InChI=1S/C27H33N3O5/c1-5-19-15-21(23(33-4)16-22(19)32-3)26-24(25(29-35-26)27(31)28-6-2)20-9-7-18(8-10-20)17-30-11-13-34-14-12-30/h7-10,15-16H,5-6,11-14,17H2,1-4H3,(H,28,31)
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n/an/a 1.56E+3n/a 3.20E+4n/an/an/an/a



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 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM20898
PNG
(3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(3-{[(2...)
Show SMILES CCNC(=O)c1[nH]nc(c1-c1cccc(CN2CCC[C@H]2CO)c1)-c1cc(Cl)c(O)cc1O |r|
Show InChI InChI=1S/C24H27ClN4O4/c1-2-26-24(33)23-21(22(27-28-23)17-10-18(25)20(32)11-19(17)31)15-6-3-5-14(9-15)12-29-8-4-7-16(29)13-30/h3,5-6,9-11,16,30-32H,2,4,7-8,12-13H2,1H3,(H,26,33)(H,27,28)/t16-/m0/s1
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n/an/a 1.66E+3n/a 1.14E+4n/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 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM20893
PNG
(3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(3-{[4-...)
Show SMILES CCNC(=O)c1[nH]nc(c1-c1cccc(CN2CCC(CO)CC2)c1)-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C25H29ClN4O4/c1-2-27-25(34)24-22(23(28-29-24)18-11-19(26)21(33)12-20(18)32)17-5-3-4-16(10-17)13-30-8-6-15(14-31)7-9-30/h3-5,10-12,15,31-33H,2,6-9,13-14H2,1H3,(H,27,34)(H,28,29)
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n/an/a 2.63E+3n/a>8.00E+4n/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 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%