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PubMed code 15974572

Compile data set for download or QSAR
Found 14 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))		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/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		3D
3D Structure (crystal)
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM15370
PNG
(3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxypheny...)
Show SMILES CNC(=O)c1[nH]nc(c1-c1ccc(OC)cc1)-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C18H16ClN3O4/c1-20-18(25)17-15(9-3-5-10(26-2)6-4-9)16(21-22-17)11-7-12(19)14(24)8-13(11)23/h3-8,23-24H,1-2H3,(H,20,25)(H,21,22)
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n/an/a 39n/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
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM15369
PNG
(3-(5-Chloro-2,4-dihydroxyphenyl)-4-(4-methoxypheny...)
Show SMILES COc1ccc(cc1)-c1c(n[nH]c1C(N)=O)-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C17H14ClN3O4/c1-25-9-4-2-8(3-5-9)14-15(20-21-16(14)17(19)24)10-6-11(18)13(23)7-12(10)22/h2-7,22-23H,1H3,(H2,19,24)(H,20,21)
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n/an/a 53n/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
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM15366
PNG
(3-(5-Bromo-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl...)
Show SMILES COc1ccc(cc1)-c1c(C)[nH]nc1-c1cc(Br)c(O)cc1O
Show InChI InChI=1S/C17H15BrN2O3/c1-9-16(10-3-5-11(23-2)6-4-10)17(20-19-9)12-7-13(18)15(22)8-14(12)21/h3-8,21-22H,1-2H3,(H,19,20)
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n/an/a 62n/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
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM15371
PNG
(3-(5-bromo-2,4-dihydroxyphenyl)-N-ethyl-4-(4-metho...)
Show SMILES CCNC(=O)c1[nH]nc(c1-c1ccc(OC)cc1)-c1cc(Br)c(O)cc1O
Show InChI InChI=1S/C19H18BrN3O4/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 70n/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
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM15373
PNG
(3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxypheny...)
Show SMILES COc1ccc(cc1)-c1c(n[nH]c1C(=O)NC(C)C)-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C20H20ClN3O4/c1-10(2)22-20(27)19-17(11-4-6-12(28-3)7-5-11)18(23-24-19)13-8-14(21)16(26)9-15(13)25/h4-10,25-26H,1-3H3,(H,22,27)(H,23,24)
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n/an/a 120n/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
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...

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		3D
3D Structure (crystal)
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM15367
PNG
(3-(5-Chloro-2,4-dihydroxyphenyl)-4-(4-methoxypheny...)
Show SMILES COc1ccc(cc1)-c1c(C)[nH]nc1-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C17H15ClN2O3/c1-9-16(10-3-5-11(23-2)6-4-10)17(20-19-9)12-7-13(18)15(22)8-14(12)21/h3-8,21-22H,1-2H3,(H,19,20)
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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...

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
Heat shock protein HSP 90-beta


(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
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/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		3D
3D Structure (crystal)
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM15368
PNG
(3-(5-Chloro-2,4-dihydroxyphenyl)-4-(4-methoxypheny...)
Show SMILES COc1ccc(cc1)-c1c([nH]nc1-c1cc(Cl)c(O)cc1O)C(O)=O
Show InChI InChI=1S/C17H13ClN2O5/c1-25-9-4-2-8(3-5-9)14-15(19-20-16(14)17(23)24)10-6-11(18)13(22)7-12(10)21/h2-7,21-22H,1H3,(H,19,20)(H,23,24)
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n/an/a 510n/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
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...

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
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM15365
PNG
(3-(2,4-Dihydroxyphenyl)-4-(4-methoxyphenyl)-5-meth...)
Show SMILES COc1ccc(cc1)-c1c(C)[nH]nc1-c1ccc(O)cc1O
Show InChI InChI=1S/C17H16N2O3/c1-10-16(11-3-6-13(22-2)7-4-11)17(19-18-10)14-8-5-12(20)9-15(14)21/h3-9,20-21H,1-2H3,(H,18,19)
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n/an/a 4.40E+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...

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		3D
3D Structure (crystal)
Heat shock protein HSP 90-beta


(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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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
* indicates data uncertainty>20%