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8 molecules are shown

Wt: 364.7
BDBM15361
Wt: 352.8
BDBM68250
Wt: 354.8
BDBM68252
Wt: 396.8
BDBM68254
Wt: 352.8
BDBM68257
Wt: 380.8
BDBM68258
Wt: 310.7
BDBM68262
Wt: 366.8
BDBM68266

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 30 hits for monomerid = 15361,68250,68252,68254,68257,68258,68262,68266   
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
ATP-citrate synthase


(Rattus norvegicus)
BDBM15361
PNG
((1aR,2Z,4E,14R,15aR)-8-chloro-9,11-dihydroxy-14-me...)
Show SMILES C[C@@H]1C[C@H]2O[C@@H]2C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
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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PubMed
7.00E+3n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Competitive inhibition of rat liver ACLY using ATP as substrate by spectrophotometric analysis


J Med Chem 54: 5615-38 (2011)


Article DOI: 10.1021/jm2005805
BindingDB Entry DOI: 10.7270/Q21N8261
More data for this
Ligand-Target Pair
ATP-citrate synthase


(Rattus norvegicus)
BDBM15361
PNG
((1aR,2Z,4E,14R,15aR)-8-chloro-9,11-dihydroxy-14-me...)
Show SMILES C[C@@H]1C[C@H]2O[C@@H]2C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
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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1.30E+4n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Competitive inhibition of rat liver ACLY using citrate as substrate by spectrophotometric analysis


J Med Chem 54: 5615-38 (2011)


Article DOI: 10.1021/jm2005805
BindingDB Entry DOI: 10.7270/Q21N8261
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM15361
PNG
((1aR,2Z,4E,14R,15aR)-8-chloro-9,11-dihydroxy-14-me...)
Show SMILES C[C@@H]1C[C@H]2O[C@@H]2C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
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 200n/an/an/an/an/an/a



University of Nottingham



Assay Description
A colorimetric assay for the release of inorganic phosphate upon hydrolysis of ATP was used to determine the potency of Hsp 90 inhibitor against enzy...


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68250
PNG
(Microlactone, 15b)
Show SMILES CC1C\C=C\CCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
Show InChI InChI=1S/C18H21ClO5/c1-11-7-5-3-2-4-6-8-12(20)9-13-16(18(23)24-11)14(21)10-15(22)17(13)19/h3,5,10-11,21-22H,2,4,6-9H2,1H3/b5-3+
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n/an/a 1.00E+3n/an/an/an/an/an/a



University of Nottingham



Assay Description
A colorimetric assay for the release of inorganic phosphate upon hydrolysis of ATP was used to determine the potency of Hsp 90 inhibitor against enzy...


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68250
PNG
(Microlactone, 15b)
Show SMILES CC1C\C=C\CCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
Show InChI InChI=1S/C18H21ClO5/c1-11-7-5-3-2-4-6-8-12(20)9-13-16(18(23)24-11)14(21)10-15(22)17(13)19/h3,5,10-11,21-22H,2,4,6-9H2,1H3/b5-3+
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n/an/a 1.50E+3n/an/an/an/an/an/a



University of Nottingham



Assay Description
A colorimetric assay for the release of inorganic phosphate upon hydrolysis of ATP was used to determine the potency of Hsp 90 inhibitor against enzy...


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68252
PNG
(Microlactone, 17)
Show SMILES CC1CCCCCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
Show InChI InChI=1S/C18H23ClO5/c1-11-7-5-3-2-4-6-8-12(20)9-13-16(18(23)24-11)14(21)10-15(22)17(13)19/h10-11,21-22H,2-9H2,1H3
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n/an/a 2.30E+4n/an/an/an/an/an/a



University of Nottingham



Assay Description
A colorimetric assay for the release of inorganic phosphate upon hydrolysis of ATP was used to determine the potency of Hsp 90 inhibitor against enzy...


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68252
PNG
(Microlactone, 17)
Show SMILES CC1CCCCCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
Show InChI InChI=1S/C18H23ClO5/c1-11-7-5-3-2-4-6-8-12(20)9-13-16(18(23)24-11)14(21)10-15(22)17(13)19/h10-11,21-22H,2-9H2,1H3
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n/an/a 3.40E+4n/an/an/an/an/an/a



University of Nottingham



Assay Description
A colorimetric assay for the release of inorganic phosphate upon hydrolysis of ATP was used to determine the potency of Hsp 90 inhibitor against enzy...


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68254
PNG
(Microlactone, 26)
Show SMILES COc1cc(OC)c2c(CC(=O)CCCC[C@H]3O[C@@H]3CC(C)OC2=O)c1Cl
Show InChI InChI=1S/C20H25ClO6/c1-11-8-15-14(27-15)7-5-4-6-12(22)9-13-18(20(23)26-11)16(24-2)10-17(25-3)19(13)21/h10-11,14-15H,4-9H2,1-3H3/t11?,14-,15-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Nottingham



Assay Description
A colorimetric assay for the release of inorganic phosphate upon hydrolysis of ATP was used to determine the potency of Hsp 90 inhibitor against enzy...


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68257
PNG
(Microlactone, 15d)
Show SMILES C[C@H]1C\C=C\CCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
Show InChI InChI=1S/C18H21ClO5/c1-11-7-5-3-2-4-6-8-12(20)9-13-16(18(23)24-11)14(21)10-15(22)17(13)19/h3,5,10-11,21-22H,2,4,6-9H2,1H3/b5-3+/t11-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Nottingham



Assay Description
A colorimetric assay for the release of inorganic phosphate upon hydrolysis of ATP was used to determine the potency of Hsp 90 inhibitor against enzy...


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68258
PNG
(Microlactone, 19)
Show SMILES C[C@H](CC=C)OC(=O)c1c(O)cc(O)c(Cl)c1CC(=O)CCCCC=C
Show InChI InChI=1S/C20H25ClO5/c1-4-6-7-8-10-14(22)11-15-18(16(23)12-17(24)19(15)21)20(25)26-13(3)9-5-2/h4-5,12-13,23-24H,1-2,6-11H2,3H3/t13-/m1/s1
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n/an/a 1.60E+4n/an/an/an/an/an/a



University of Nottingham



Assay Description
A colorimetric assay for the release of inorganic phosphate upon hydrolysis of ATP was used to determine the potency of Hsp 90 inhibitor against enzy...


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68258
PNG
(Microlactone, 19)
Show SMILES C[C@H](CC=C)OC(=O)c1c(O)cc(O)c(Cl)c1CC(=O)CCCCC=C
Show InChI InChI=1S/C20H25ClO5/c1-4-6-7-8-10-14(22)11-15-18(16(23)12-17(24)19(15)21)20(25)26-13(3)9-5-2/h4-5,12-13,23-24H,1-2,6-11H2,3H3/t13-/m1/s1
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n/an/a 2.70E+4n/an/an/an/an/an/a



University of Nottingham



Assay Description
A colorimetric assay for the release of inorganic phosphate upon hydrolysis of ATP was used to determine the potency of Hsp 90 inhibitor against enzy...


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68262
PNG
(Microlactone, 15g)
Show SMILES Oc1cc(O)c2c(CC(=O)CC\C=C\CCOC2=O)c1Cl
Show InChI InChI=1S/C15H15ClO5/c16-14-10-7-9(17)5-3-1-2-4-6-21-15(20)13(10)11(18)8-12(14)19/h1-2,8,18-19H,3-7H2/b2-1+
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n/an/a 1.30E+4n/an/an/an/an/an/a



University of Nottingham



Assay Description
A colorimetric assay for the release of inorganic phosphate upon hydrolysis of ATP was used to determine the potency of Hsp 90 inhibitor against enzy...


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM15361
PNG
((1aR,2Z,4E,14R,15aR)-8-chloro-9,11-dihydroxy-14-me...)
Show SMILES C[C@@H]1C[C@H]2O[C@@H]2C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
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 47n/an/an/an/an/an/a



University of Nottingham



Assay Description
Binding competition assay with a fluorescent probe.


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM15361
PNG
((1aR,2Z,4E,14R,15aR)-8-chloro-9,11-dihydroxy-14-me...)
Show SMILES C[C@@H]1C[C@H]2O[C@@H]2C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
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 30n/an/an/an/an/an/a



University of Nottingham



Assay Description
Binding competition assay with a fluorescent probe.


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68250
PNG
(Microlactone, 15b)
Show SMILES CC1C\C=C\CCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
Show InChI InChI=1S/C18H21ClO5/c1-11-7-5-3-2-4-6-8-12(20)9-13-16(18(23)24-11)14(21)10-15(22)17(13)19/h3,5,10-11,21-22H,2,4,6-9H2,1H3/b5-3+
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n/an/a 160n/an/an/an/an/an/a



University of Nottingham



Assay Description
Binding competition assay with a fluorescent probe.


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68250
PNG
(Microlactone, 15b)
Show SMILES CC1C\C=C\CCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
Show InChI InChI=1S/C18H21ClO5/c1-11-7-5-3-2-4-6-8-12(20)9-13-16(18(23)24-11)14(21)10-15(22)17(13)19/h3,5,10-11,21-22H,2,4,6-9H2,1H3/b5-3+
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n/an/a 310n/an/an/an/an/an/a



University of Nottingham



Assay Description
Binding competition assay with a fluorescent probe.


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68252
PNG
(Microlactone, 17)
Show SMILES CC1CCCCCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
Show InChI InChI=1S/C18H23ClO5/c1-11-7-5-3-2-4-6-8-12(20)9-13-16(18(23)24-11)14(21)10-15(22)17(13)19/h10-11,21-22H,2-9H2,1H3
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n/an/a 1.29E+3n/an/an/an/an/an/a



University of Nottingham



Assay Description
Binding competition assay with a fluorescent probe.


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68252
PNG
(Microlactone, 17)
Show SMILES CC1CCCCCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
Show InChI InChI=1S/C18H23ClO5/c1-11-7-5-3-2-4-6-8-12(20)9-13-16(18(23)24-11)14(21)10-15(22)17(13)19/h10-11,21-22H,2-9H2,1H3
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n/an/a 3.23E+3n/an/an/an/an/an/a



University of Nottingham



Assay Description
Binding competition assay with a fluorescent probe.


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68254
PNG
(Microlactone, 26)
Show SMILES COc1cc(OC)c2c(CC(=O)CCCC[C@H]3O[C@@H]3CC(C)OC2=O)c1Cl
Show InChI InChI=1S/C20H25ClO6/c1-11-8-15-14(27-15)7-5-4-6-12(22)9-13-18(20(23)26-11)16(24-2)10-17(25-3)19(13)21/h10-11,14-15H,4-9H2,1-3H3/t11?,14-,15-/m1/s1
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n/an/a 5.84E+4n/an/an/an/an/an/a



University of Nottingham



Assay Description
Binding competition assay with a fluorescent probe.


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68257
PNG
(Microlactone, 15d)
Show SMILES C[C@H]1C\C=C\CCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
Show InChI InChI=1S/C18H21ClO5/c1-11-7-5-3-2-4-6-8-12(20)9-13-16(18(23)24-11)14(21)10-15(22)17(13)19/h3,5,10-11,21-22H,2,4,6-9H2,1H3/b5-3+/t11-/m0/s1
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n/an/a 3.40E+3n/an/an/an/an/an/a



University of Nottingham



Assay Description
Binding competition assay with a fluorescent probe.


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68257
PNG
(Microlactone, 15d)
Show SMILES C[C@H]1C\C=C\CCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
Show InChI InChI=1S/C18H21ClO5/c1-11-7-5-3-2-4-6-8-12(20)9-13-16(18(23)24-11)14(21)10-15(22)17(13)19/h3,5,10-11,21-22H,2,4,6-9H2,1H3/b5-3+/t11-/m0/s1
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n/an/a 5.40E+3n/an/an/an/an/an/a



University of Nottingham



Assay Description
Binding competition assay with a fluorescent probe.


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68258
PNG
(Microlactone, 19)
Show SMILES C[C@H](CC=C)OC(=O)c1c(O)cc(O)c(Cl)c1CC(=O)CCCCC=C
Show InChI InChI=1S/C20H25ClO5/c1-4-6-7-8-10-14(22)11-15-18(16(23)12-17(24)19(15)21)20(25)26-13(3)9-5-2/h4-5,12-13,23-24H,1-2,6-11H2,3H3/t13-/m1/s1
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n/an/a 2.10E+3n/an/an/an/an/an/a



University of Nottingham



Assay Description
Binding competition assay with a fluorescent probe.


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68258
PNG
(Microlactone, 19)
Show SMILES C[C@H](CC=C)OC(=O)c1c(O)cc(O)c(Cl)c1CC(=O)CCCCC=C
Show InChI InChI=1S/C20H25ClO5/c1-4-6-7-8-10-14(22)11-15-18(16(23)12-17(24)19(15)21)20(25)26-13(3)9-5-2/h4-5,12-13,23-24H,1-2,6-11H2,3H3/t13-/m1/s1
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n/an/a 2.90E+3n/an/an/an/an/an/a



University of Nottingham



Assay Description
Binding competition assay with a fluorescent probe.


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68262
PNG
(Microlactone, 15g)
Show SMILES Oc1cc(O)c2c(CC(=O)CC\C=C\CCOC2=O)c1Cl
Show InChI InChI=1S/C15H15ClO5/c16-14-10-7-9(17)5-3-1-2-4-6-21-15(20)13(10)11(18)8-12(14)19/h1-2,8,18-19H,3-7H2/b2-1+
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n/an/a 4.18E+3n/an/an/an/an/an/a



University of Nottingham



Assay Description
Binding competition assay with a fluorescent probe.


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68262
PNG
(Microlactone, 15g)
Show SMILES Oc1cc(O)c2c(CC(=O)CC\C=C\CCOC2=O)c1Cl
Show InChI InChI=1S/C15H15ClO5/c16-14-10-7-9(17)5-3-1-2-4-6-21-15(20)13(10)11(18)8-12(14)19/h1-2,8,18-19H,3-7H2/b2-1+
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n/an/a 3.80E+3n/an/an/an/an/an/a



University of Nottingham



Assay Description
Binding competition assay with a fluorescent probe.


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68266
PNG
(Microlactone, 15j)
Show SMILES Oc1cc(O)c2c(CC(=O)CCCCCCC=CCCOC2=O)c1Cl
Show InChI InChI=1S/C19H23ClO5/c20-18-14-11-13(21)9-7-5-3-1-2-4-6-8-10-25-19(24)17(14)15(22)12-16(18)23/h4,6,12,22-23H,1-3,5,7-11H2
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n/an/a 240n/an/an/an/an/an/a



University of Nottingham



Assay Description
Binding competition assay with a fluorescent probe.


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68266
PNG
(Microlactone, 15j)
Show SMILES Oc1cc(O)c2c(CC(=O)CCCCCCC=CCCOC2=O)c1Cl
Show InChI InChI=1S/C19H23ClO5/c20-18-14-11-13(21)9-7-5-3-1-2-4-6-8-10-25-19(24)17(14)15(22)12-16(18)23/h4,6,12,22-23H,1-3,5,7-11H2
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n/an/a 870n/an/an/an/an/an/a



University of Nottingham



Assay Description
Binding competition assay with a fluorescent probe.


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM15361
PNG
((1aR,2Z,4E,14R,15aR)-8-chloro-9,11-dihydroxy-14-me...)
Show SMILES C[C@@H]1C[C@H]2O[C@@H]2C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
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)
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM15361
PNG
((1aR,2Z,4E,14R,15aR)-8-chloro-9,11-dihydroxy-14-me...)
Show SMILES C[C@@H]1C[C@H]2O[C@@H]2C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
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 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM15361
PNG
((1aR,2Z,4E,14R,15aR)-8-chloro-9,11-dihydroxy-14-me...)
Show SMILES C[C@@H]1C[C@H]2O[C@@H]2C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
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<200n/an/an/an/a7.437



Vernalis (R&D) Ltd



Assay Description
The HSP90 ATPase activity was determined by following the procedure of malachite green assay. The assay is based on quantitation of the green complex...


Chem Biol 11: 775-85 (2004)


Article DOI: 10.1016/j.chembiol.2004.03.033
BindingDB Entry DOI: 10.7270/Q2RX99BC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)