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11 molecules are shown

Compile data set for download or QSAR
Wt: 371.4
BDBM15374
Purchase
Wt: 325.3
BDBM15377
Wt: 341.4
BDBM15378
Wt: 405.8
BDBM15379
Wt: 415.8
BDBM15380
Wt: 433.8
BDBM15381
Wt: 369.3
BDBM15384
Wt: 343.3
BDBM15385
Wt: 399.4
BDBM50165270
Wt: 401.4
BDBM50165283
Wt: 381.4
BDBM50165297

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 28 hits for monomerid = 15374,15377,15378,15379,15380,15381,15384,15385,50165270,50165283,50165297   
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
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM15374
PNG
(9-butyl-8-(3,4,5-trimethoxybenzyl)-9H-purin-6-amin...)
Show SMILES CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc2c(N)ncnc12
Show InChI InChI=1S/C19H25N5O3/c1-5-6-7-24-15(23-16-18(20)21-11-22-19(16)24)10-12-8-13(25-2)17(27-4)14(9-12)26-3/h8-9,11H,5-7,10H2,1-4H3,(H2,20,21,22)
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n/an/a>2.00E+5n/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
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (human))
BDBM15381
PNG
(8-(2-chloro-3,4,5-trimethoxybenzyl)-2-fluoro-9-pen...)
Show SMILES COc1cc(Cc2nc3c(N)nc(F)nc3n2CCCC#C)c(Cl)c(OC)c1OC
Show InChI InChI=1S/C20H21ClFN5O3/c1-5-6-7-8-27-13(24-15-18(23)25-20(22)26-19(15)27)10-11-9-12(28-2)16(29-3)17(30-4)14(11)21/h1,9H,6-8,10H2,2-4H3,(H2,23,25,26)
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n/an/a 3.00E+4n/an/an/an/an/an/a



RiboTargets Ltd

Curated by ChEMBL


Assay Description
Inhibition of ATP-ase activity in human colon tumour cell line (HCT116)


Bioorg Med Chem Lett 14: 325-8 (2003)


Article DOI: 10.1016/j.bmcl.2003.11.011
BindingDB Entry DOI: 10.7270/Q2P55MX0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM15378
PNG
(9-butyl-8-(2,5-dimethoxybenzyl)-9H-purin-6-amine |...)
Show SMILES CCCCn1c(Cc2cc(OC)ccc2OC)nc2c(N)ncnc12
Show InChI InChI=1S/C18H23N5O2/c1-4-5-8-23-15(22-16-17(19)20-11-21-18(16)23)10-12-9-13(24-2)6-7-14(12)25-3/h6-7,9,11H,4-5,8,10H2,1-3H3,(H2,19,20,21)
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n/an/a 4.10E+4n/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
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM15379
PNG
(9-butyl-8-(2-chloro-3,4,5-trimethoxybenzyl)-9H-pur...)
Show SMILES CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2Cl)nc2c(N)ncnc12
Show InChI InChI=1S/C19H24ClN5O3/c1-5-6-7-25-13(24-15-18(21)22-10-23-19(15)25)9-11-8-12(26-2)16(27-3)17(28-4)14(11)20/h8,10H,5-7,9H2,1-4H3,(H2,21,22,23)
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n/an/a>2.00E+5n/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
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM15380
PNG
(8-(2-chloro-3,4,5-trimethoxybenzyl)-9-pent-4-ynyl-...)
Show SMILES COc1cc(Cc2nc3c(N)ncnc3n2CCCC#C)c(Cl)c(OC)c1OC
Show InChI InChI=1S/C20H22ClN5O3/c1-5-6-7-8-26-14(25-16-19(22)23-11-24-20(16)26)10-12-9-13(27-2)17(28-3)18(29-4)15(12)21/h1,9,11H,6-8,10H2,2-4H3,(H2,22,23,24)
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n/an/a>2.00E+5n/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
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM15381
PNG
(8-(2-chloro-3,4,5-trimethoxybenzyl)-2-fluoro-9-pen...)
Show SMILES COc1cc(Cc2nc3c(N)nc(F)nc3n2CCCC#C)c(Cl)c(OC)c1OC
Show InChI InChI=1S/C20H21ClFN5O3/c1-5-6-7-8-27-13(24-15-18(23)25-20(22)26-19(15)27)10-11-9-12(28-2)16(29-3)17(30-4)14(11)21/h1,9H,6-8,10H2,2-4H3,(H2,23,25,26)
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n/an/a 3.00E+4n/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
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM15384
PNG
(8-(2,5-dimethoxybenzyl)-2-fluoro-9-pent-4-ynyl-9H-...)
Show SMILES COc1ccc(OC)c(Cc2nc3c(N)nc(F)nc3n2CCCC#C)c1
Show InChI InChI=1S/C19H20FN5O2/c1-4-5-6-9-25-15(22-16-17(21)23-19(20)24-18(16)25)11-12-10-13(26-2)7-8-14(12)27-3/h1,7-8,10H,5-6,9,11H2,2-3H3,(H2,21,23,24)
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n/an/a 4.10E+3n/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
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM15385
PNG
(8-(1,3-benzodioxol-5-ylmethyl)-9-butyl-2-fluoro-9H...)
Show SMILES CCCCn1c(Cc2ccc3OCOc3c2)nc2c(N)nc(F)nc12
Show InChI InChI=1S/C17H18FN5O2/c1-2-3-6-23-13(20-14-15(19)21-17(18)22-16(14)23)8-10-4-5-11-12(7-10)25-9-24-11/h4-5,7H,2-3,6,8-9H2,1H3,(H2,19,21,22)
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n/an/a 1.71E+4n/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
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM15374
PNG
(9-butyl-8-(3,4,5-trimethoxybenzyl)-9H-purin-6-amin...)
Show SMILES CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc2c(N)ncnc12
Show InChI InChI=1S/C19H25N5O3/c1-5-6-7-24-15(23-16-18(20)21-11-22-19(16)24)10-12-8-13(25-2)17(27-4)14(9-12)26-3/h8-9,11H,5-7,10H2,1-4H3,(H2,20,21,22)
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n/an/an/an/a 4.00E+4n/an/a7.237



Conforma Therapeutics Corporation



Assay Description
EC50 was defined as the concentration of the compound at which there was 50% degradation of the Her-2/neu protein in MCF7 breast carcinoma cells. Sam...


J Med Chem 49: 817-28 (2006)


Article DOI: 10.1021/jm0503087
BindingDB Entry DOI: 10.7270/Q2BC3WT5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM15378
PNG
(9-butyl-8-(2,5-dimethoxybenzyl)-9H-purin-6-amine |...)
Show SMILES CCCCn1c(Cc2cc(OC)ccc2OC)nc2c(N)ncnc12
Show InChI InChI=1S/C18H23N5O2/c1-4-5-8-23-15(22-16-17(19)20-11-21-18(16)23)10-12-9-13(24-2)6-7-14(12)25-3/h6-7,9,11H,4-5,8,10H2,1-3H3,(H2,19,20,21)
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n/an/an/an/a 1.20E+4n/an/a7.237



Conforma Therapeutics Corporation



Assay Description
EC50 was defined as the concentration of the compound at which there was 50% degradation of the Her-2/neu protein in MCF7 breast carcinoma cells. Sam...


J Med Chem 49: 817-28 (2006)


Article DOI: 10.1021/jm0503087
BindingDB Entry DOI: 10.7270/Q2BC3WT5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM15381
PNG
(8-(2-chloro-3,4,5-trimethoxybenzyl)-2-fluoro-9-pen...)
Show SMILES COc1cc(Cc2nc3c(N)nc(F)nc3n2CCCC#C)c(Cl)c(OC)c1OC
Show InChI InChI=1S/C20H21ClFN5O3/c1-5-6-7-8-27-13(24-15-18(23)25-20(22)26-19(15)27)10-11-9-12(28-2)16(29-3)17(30-4)14(11)21/h1,9H,6-8,10H2,2-4H3,(H2,23,25,26)
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n/an/an/an/a 1.70E+3n/an/a7.237



Conforma Therapeutics Corporation



Assay Description
EC50 was defined as the concentration of the compound at which there was 50% degradation of the Her-2/neu protein in MCF7 breast carcinoma cells. Sam...


J Med Chem 49: 817-28 (2006)


Article DOI: 10.1021/jm0503087
BindingDB Entry DOI: 10.7270/Q2BC3WT5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM15381
PNG
(8-(2-chloro-3,4,5-trimethoxybenzyl)-2-fluoro-9-pen...)
Show SMILES COc1cc(Cc2nc3c(N)nc(F)nc3n2CCCC#C)c(Cl)c(OC)c1OC
Show InChI InChI=1S/C20H21ClFN5O3/c1-5-6-7-8-27-13(24-15-18(23)25-20(22)26-19(15)27)10-11-9-12(28-2)16(29-3)17(30-4)14(11)21/h1,9H,6-8,10H2,2-4H3,(H2,23,25,26)
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n/an/an/an/a 1.70E+3n/an/a7.237



Biogen Idec



Assay Description
EC50 was defined as the concentration of the compound at which there was 50% degradation of the Her-2/neu protein in MCF7 breast carcinoma cells. Sam...


J Med Chem 50: 2767-78 (2007)


Article DOI: 10.1021/jm050752+
BindingDB Entry DOI: 10.7270/Q22Z13ST
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (human))
BDBM50165283
PNG
(9-(2-Isopropoxy-ethyl)-8-(3,4,5-trimethoxy-benzyl)...)
Show SMILES COc1cc(Cc2nc3c(N)ncnc3n2CCOC(C)C)cc(OC)c1OC
Show InChI InChI=1S/C20H27N5O4/c1-12(2)29-7-6-25-16(24-17-19(21)22-11-23-20(17)25)10-13-8-14(26-3)18(28-5)15(9-13)27-4/h8-9,11-12H,6-7,10H2,1-5H3,(H2,21,22,23)
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n/an/a 2.87E+4n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells


J Med Chem 48: 2892-905 (2005)


Article DOI: 10.1021/jm049012b
BindingDB Entry DOI: 10.7270/Q2N29WF6
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (human))
BDBM15381
PNG
(8-(2-chloro-3,4,5-trimethoxybenzyl)-2-fluoro-9-pen...)
Show SMILES COc1cc(Cc2nc3c(N)nc(F)nc3n2CCCC#C)c(Cl)c(OC)c1OC
Show InChI InChI=1S/C20H21ClFN5O3/c1-5-6-7-8-27-13(24-15-18(23)25-20(22)26-19(15)27)10-11-9-12(28-2)16(29-3)17(30-4)14(11)21/h1,9H,6-8,10H2,2-4H3,(H2,23,25,26)
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n/an/a 1.50E+3n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells


J Med Chem 48: 2892-905 (2005)


Article DOI: 10.1021/jm049012b
BindingDB Entry DOI: 10.7270/Q2N29WF6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (human))
BDBM50165297
PNG
(8-(3,4,5-trimethoxybenzyl)-9-(pent-4-ynyl)-9H-puri...)
Show SMILES COc1cc(Cc2nc3c(N)ncnc3n2CCCC#C)cc(OC)c1OC
Show InChI InChI=1S/C20H23N5O3/c1-5-6-7-8-25-16(24-17-19(21)22-12-23-20(17)25)11-13-9-14(26-2)18(28-4)15(10-13)27-3/h1,9-10,12H,6-8,11H2,2-4H3,(H2,21,22,23)
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n/an/a 1.47E+4n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells


J Med Chem 48: 2892-905 (2005)


Article DOI: 10.1021/jm049012b
BindingDB Entry DOI: 10.7270/Q2N29WF6
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (human))
BDBM50165270
PNG
(2-Fluoro-9-pent-4-ynyl-8-(3,4,5-trimethoxy-benzyl)...)
Show SMILES COc1cc(Cc2nc3c(N)nc(F)nc3n2CCCC#C)cc(OC)c1OC
Show InChI InChI=1S/C20H22FN5O3/c1-5-6-7-8-26-15(23-16-18(22)24-20(21)25-19(16)26)11-12-9-13(27-2)17(29-4)14(10-12)28-3/h1,9-10H,6-8,11H2,2-4H3,(H2,22,24,25)
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n/an/a 1.05E+4n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells


J Med Chem 48: 2892-905 (2005)


Article DOI: 10.1021/jm049012b
BindingDB Entry DOI: 10.7270/Q2N29WF6
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (human))
BDBM15381
PNG
(8-(2-chloro-3,4,5-trimethoxybenzyl)-2-fluoro-9-pen...)
Show SMILES COc1cc(Cc2nc3c(N)nc(F)nc3n2CCCC#C)c(Cl)c(OC)c1OC
Show InChI InChI=1S/C20H21ClFN5O3/c1-5-6-7-8-27-13(24-15-18(23)25-20(22)26-19(15)27)10-11-9-12(28-2)16(29-3)17(30-4)14(11)21/h1,9H,6-8,10H2,2-4H3,(H2,23,25,26)
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n/an/an/an/a 1.20E+3n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Displacement of cy3B-GM from Hsp90alpha


Bioorg Med Chem Lett 16: 4515-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.025
BindingDB Entry DOI: 10.7270/Q24J0DR6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (human))
BDBM15374
PNG
(9-butyl-8-(3,4,5-trimethoxybenzyl)-9H-purin-6-amin...)
Show SMILES CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc2c(N)ncnc12
Show InChI InChI=1S/C19H25N5O3/c1-5-6-7-24-15(23-16-18(20)21-11-22-19(16)24)10-12-8-13(25-2)17(27-4)14(9-12)26-3/h8-9,11H,5-7,10H2,1-4H3,(H2,20,21,22)
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n/an/an/an/a 3.20E+3n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Binding affinity towards Heat shock protein HSP 90-alpha inhibitor


Bioorg Med Chem Lett 13: 3975-8 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.065
BindingDB Entry DOI: 10.7270/Q2W958KM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM15374
PNG
(9-butyl-8-(3,4,5-trimethoxybenzyl)-9H-purin-6-amin...)
Show SMILES CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc2c(N)ncnc12
Show InChI InChI=1S/C19H25N5O3/c1-5-6-7-24-15(23-16-18(20)21-11-22-19(16)24)10-12-8-13(25-2)17(27-4)14(9-12)26-3/h8-9,11H,5-7,10H2,1-4H3,(H2,20,21,22)
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n/an/an/an/a 1.50E+4n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Hsp90


Bioorg Med Chem 17: 2225-35 (2009)


Article DOI: 10.1016/j.bmc.2008.10.087
BindingDB Entry DOI: 10.7270/Q2T72JCS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM15374
PNG
(9-butyl-8-(3,4,5-trimethoxybenzyl)-9H-purin-6-amin...)
Show SMILES CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc2c(N)ncnc12
Show InChI InChI=1S/C19H25N5O3/c1-5-6-7-24-15(23-16-18(20)21-11-22-19(16)24)10-12-8-13(25-2)17(27-4)14(9-12)26-3/h8-9,11H,5-7,10H2,1-4H3,(H2,20,21,22)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human MCF7 cells assessed as Her2 degradation


Bioorg Med Chem 17: 2225-35 (2009)


Article DOI: 10.1016/j.bmc.2008.10.087
BindingDB Entry DOI: 10.7270/Q2T72JCS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (human))
BDBM15377
PNG
(8-(1,3-benzodioxol-5-ylmethyl)-9-butyl-9H-purin-6-...)
Show SMILES CCCCn1c(Cc2ccc3OCOc3c2)nc2c(N)ncnc12
Show InChI InChI=1S/C17H19N5O2/c1-2-3-6-22-14(21-15-16(18)19-9-20-17(15)22)8-11-4-5-12-13(7-11)24-10-23-12/h4-5,7,9H,2-3,6,8,10H2,1H3,(H2,18,19,20)
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n/an/a 1.53E+4n/an/an/an/an/an/a



RiboTargets Ltd

Curated by ChEMBL


Assay Description
Inhibition of ATP-ase activity in human colon tumour cell line (HCT116)


Bioorg Med Chem Lett 14: 325-8 (2003)


Article DOI: 10.1016/j.bmcl.2003.11.011
BindingDB Entry DOI: 10.7270/Q2P55MX0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (human))
BDBM15380
PNG
(8-(2-chloro-3,4,5-trimethoxybenzyl)-9-pent-4-ynyl-...)
Show SMILES COc1cc(Cc2nc3c(N)ncnc3n2CCCC#C)c(Cl)c(OC)c1OC
Show InChI InChI=1S/C20H22ClN5O3/c1-5-6-7-8-26-14(25-16-19(22)23-11-24-20(16)26)10-12-9-13(27-2)17(28-3)18(29-4)15(12)21/h1,9,11H,6-8,10H2,2-4H3,(H2,22,23,24)
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n/an/a>2.00E+5n/an/an/an/an/an/a



RiboTargets Ltd

Curated by ChEMBL


Assay Description
Inhibition of ATP-ase activity in human colon tumour cell line (HCT116)


Bioorg Med Chem Lett 14: 325-8 (2003)


Article DOI: 10.1016/j.bmcl.2003.11.011
BindingDB Entry DOI: 10.7270/Q2P55MX0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (human))
BDBM15384
PNG
(8-(2,5-dimethoxybenzyl)-2-fluoro-9-pent-4-ynyl-9H-...)
Show SMILES COc1ccc(OC)c(Cc2nc3c(N)nc(F)nc3n2CCCC#C)c1
Show InChI InChI=1S/C19H20FN5O2/c1-4-5-6-9-25-15(22-16-17(21)23-19(20)24-18(16)25)11-12-10-13(26-2)7-8-14(12)27-3/h1,7-8,10H,5-6,9,11H2,2-3H3,(H2,21,23,24)
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n/an/a 4.10E+3n/an/an/an/an/an/a



RiboTargets Ltd

Curated by ChEMBL


Assay Description
Inhibition of ATP-ase activity in human colon tumour cell line (HCT116)


Bioorg Med Chem Lett 14: 325-8 (2003)


Article DOI: 10.1016/j.bmcl.2003.11.011
BindingDB Entry DOI: 10.7270/Q2P55MX0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (human))
BDBM15374
PNG
(9-butyl-8-(3,4,5-trimethoxybenzyl)-9H-purin-6-amin...)
Show SMILES CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc2c(N)ncnc12
Show InChI InChI=1S/C19H25N5O3/c1-5-6-7-24-15(23-16-18(20)21-11-22-19(16)24)10-12-8-13(25-2)17(27-4)14(9-12)26-3/h8-9,11H,5-7,10H2,1-4H3,(H2,20,21,22)
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n/an/a>2.00E+5n/an/an/an/an/an/a



RiboTargets Ltd

Curated by ChEMBL


Assay Description
Inhibition of ATP-ase activity in human colon tumour cell line (HCT116)


Bioorg Med Chem Lett 14: 325-8 (2003)


Article DOI: 10.1016/j.bmcl.2003.11.011
BindingDB Entry DOI: 10.7270/Q2P55MX0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (human))
BDBM15379
PNG
(9-butyl-8-(2-chloro-3,4,5-trimethoxybenzyl)-9H-pur...)
Show SMILES CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2Cl)nc2c(N)ncnc12
Show InChI InChI=1S/C19H24ClN5O3/c1-5-6-7-25-13(24-15-18(21)22-10-23-19(15)25)9-11-8-12(26-2)16(27-3)17(28-4)14(11)20/h8,10H,5-7,9H2,1-4H3,(H2,21,22,23)
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n/an/a>2.00E+5n/an/an/an/an/an/a



RiboTargets Ltd

Curated by ChEMBL


Assay Description
Inhibition of ATP-ase activity in human colon tumour cell line (HCT116)


Bioorg Med Chem Lett 14: 325-8 (2003)


Article DOI: 10.1016/j.bmcl.2003.11.011
BindingDB Entry DOI: 10.7270/Q2P55MX0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (human))
BDBM15378
PNG
(9-butyl-8-(2,5-dimethoxybenzyl)-9H-purin-6-amine |...)
Show SMILES CCCCn1c(Cc2cc(OC)ccc2OC)nc2c(N)ncnc12
Show InChI InChI=1S/C18H23N5O2/c1-4-5-8-23-15(22-16-17(19)20-11-21-18(16)23)10-12-9-13(24-2)6-7-14(12)25-3/h6-7,9,11H,4-5,8,10H2,1-3H3,(H2,19,20,21)
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n/an/a 4.10E+4n/an/an/an/an/an/a



RiboTargets Ltd

Curated by ChEMBL


Assay Description
Inhibition of ATP-ase activity in human colon tumour cell line (HCT116)


Bioorg Med Chem Lett 14: 325-8 (2003)


Article DOI: 10.1016/j.bmcl.2003.11.011
BindingDB Entry DOI: 10.7270/Q2P55MX0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (human))
BDBM15385
PNG
(8-(1,3-benzodioxol-5-ylmethyl)-9-butyl-2-fluoro-9H...)
Show SMILES CCCCn1c(Cc2ccc3OCOc3c2)nc2c(N)nc(F)nc12
Show InChI InChI=1S/C17H18FN5O2/c1-2-3-6-23-13(20-14-15(19)21-17(18)22-16(14)23)8-10-4-5-11-12(7-10)25-9-24-11/h4-5,7H,2-3,6,8-9H2,1H3,(H2,19,21,22)
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n/an/a 1.71E+4n/an/an/an/an/an/a



RiboTargets Ltd

Curated by ChEMBL


Assay Description
Inhibition of ATP-ase activity in human colon tumour cell line (HCT116)


Bioorg Med Chem Lett 14: 325-8 (2003)


Article DOI: 10.1016/j.bmcl.2003.11.011
BindingDB Entry DOI: 10.7270/Q2P55MX0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM15377
PNG
(8-(1,3-benzodioxol-5-ylmethyl)-9-butyl-9H-purin-6-...)
Show SMILES CCCCn1c(Cc2ccc3OCOc3c2)nc2c(N)ncnc12
Show InChI InChI=1S/C17H19N5O2/c1-2-3-6-22-14(21-15-16(18)19-9-20-17(15)22)8-11-4-5-12-13(7-11)24-10-23-12/h4-5,7,9H,2-3,6,8,10H2,1H3,(H2,18,19,20)
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n/an/a 1.53E+4n/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