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18 similar compounds to monomer 50165292

Compile data set for download or QSAR
Wt: 465.3
BDBM20745
Wt: 481.3
BDBM20746
Wt: 483.3
BDBM20747
Wt: 526.4
BDBM20748
Wt: 512.4
BDBM20749
Wt: 498.3
BDBM20750
Wt: 512.4
BDBM20751
Wt: 329.4
BDBM50165271
Wt: 417.4
BDBM50165273
Wt: 369.4
BDBM50165279
Wt: 414.4
BDBM50165290
Wt: 339.4
BDBM50165291
Wt: 399.4
BDBM50165299
Wt: 339.4
BDBM50165302
Wt: 369.4
BDBM50165309
Displayed 1 to 15 (of 18 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 39 hits for monomerid = 20745,20746,20747,20748,20749,20750,20751,50165271,50165273,50165279,50165290,50165291,50165299,50165302,50165309   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM20745
PNG
(8-Sulfanyladenine | 8-[(2-iodo-5-methoxyphenyl)sul...)
Show SMILES COc1ccc(I)c(Sc2nc3c(N)ncnc3n2CCCC#C)c1
Show InChI InChI=1S/C17H16IN5OS/c1-3-4-5-8-23-16-14(15(19)20-10-21-16)22-17(23)25-13-9-11(24-2)6-7-12(13)18/h1,6-7,9-10H,4-5,8H2,2H3,(H2,19,20,21)
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n/an/an/an/a 280n/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
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM20751
PNG
(9-[3-(tert-butylamino)propyl]-8-[(2-iodo-5-methoxy...)
Show SMILES COc1ccc(I)c(Sc2nc3c(N)ncnc3n2CCCNC(C)(C)C)c1
Show InChI InChI=1S/C19H25IN6OS/c1-19(2,3)24-8-5-9-26-17-15(16(21)22-11-23-17)25-18(26)28-14-10-12(27-4)6-7-13(14)20/h6-7,10-11,24H,5,8-9H2,1-4H3,(H2,21,22,23)
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n/an/a 14n/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
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM20747
PNG
(2-fluoro-8-[(2-iodo-5-methoxyphenyl)sulfanyl]-9-(p...)
Show SMILES COc1ccc(I)c(Sc2nc3c(N)nc(F)nc3n2CCCC#C)c1
Show InChI InChI=1S/C17H15FIN5OS/c1-3-4-5-8-24-15-13(14(20)22-16(18)23-15)21-17(24)26-12-9-10(25-2)6-7-11(12)19/h1,6-7,9H,4-5,8H2,2H3,(H2,20,22,23)
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n/an/an/an/a 360n/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
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM20748
PNG
(8-[(2-iodo-5-methoxyphenyl)sulfanyl]-9-[3-(pentan-...)
Show SMILES CCC(CC)NCCCn1c(Sc2cc(OC)ccc2I)nc2c(N)ncnc12
Show InChI InChI=1S/C20H27IN6OS/c1-4-13(5-2)23-9-6-10-27-19-17(18(22)24-12-25-19)26-20(27)29-16-11-14(28-3)7-8-15(16)21/h7-8,11-13,23H,4-6,9-10H2,1-3H3,(H2,22,24,25)
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n/an/an/an/a 210n/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
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM20749
PNG
(9-[3-(butan-2-ylamino)propyl]-8-[(2-iodo-5-methoxy...)
Show SMILES CCC(C)NCCCn1c(Sc2cc(OC)ccc2I)nc2c(N)ncnc12
Show InChI InChI=1S/C19H25IN6OS/c1-4-12(2)22-8-5-9-26-18-16(17(21)23-11-24-18)25-19(26)28-15-10-13(27-3)6-7-14(15)20/h6-7,10-12,22H,4-5,8-9H2,1-3H3,(H2,21,23,24)
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n/an/an/an/a 210n/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
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM20750
PNG
(8-[(2-iodo-5-methoxyphenyl)sulfanyl]-9-[3-(propan-...)
Show SMILES COc1ccc(I)c(Sc2nc3c(N)ncnc3n2CCCNC(C)C)c1
Show InChI InChI=1S/C18H23IN6OS/c1-11(2)21-7-4-8-25-17-15(16(20)22-10-23-17)24-18(25)27-14-9-12(26-3)5-6-13(14)19/h5-6,9-11,21H,4,7-8H2,1-3H3,(H2,20,22,23)
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n/an/an/an/a 180n/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
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM20751
PNG
(9-[3-(tert-butylamino)propyl]-8-[(2-iodo-5-methoxy...)
Show SMILES COc1ccc(I)c(Sc2nc3c(N)ncnc3n2CCCNC(C)(C)C)c1
Show InChI InChI=1S/C19H25IN6OS/c1-19(2,3)24-8-5-9-26-17-15(16(21)22-11-23-17)25-18(26)28-14-10-12(27-4)6-7-13(14)20/h6-7,10-11,24H,5,8-9H2,1-4H3,(H2,21,22,23)
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n/an/an/an/a 140n/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
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM20745
PNG
(8-Sulfanyladenine | 8-[(2-iodo-5-methoxyphenyl)sul...)
Show SMILES COc1ccc(I)c(Sc2nc3c(N)ncnc3n2CCCC#C)c1
Show InChI InChI=1S/C17H16IN5OS/c1-3-4-5-8-23-16-14(15(19)20-10-21-16)22-17(23)25-13-9-11(24-2)6-7-12(13)18/h1,6-7,9-10H,4-5,8H2,2H3,(H2,19,20,21)
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n/an/an/an/a 2.97E+4n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Effective concentration of compound against heat shock protein HSP90 determined in normal lung 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


(Mus musculus)
BDBM50165271
PNG
(9-Butyl-8-(3-methoxy-phenylsulfanyl)-9H-purin-6-yl...)
Show SMILES CCCCn1c(Sc2cccc(OC)c2)nc2c(N)ncnc12
Show InChI InChI=1S/C16H19N5OS/c1-3-4-8-21-15-13(14(17)18-10-19-15)20-16(21)23-12-7-5-6-11(9-12)22-2/h5-7,9-10H,3-4,8H2,1-2H3,(H2,17,18,19)
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n/an/an/an/a 4.60E+3n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha


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


(Mus musculus)
BDBM20745
PNG
(8-Sulfanyladenine | 8-[(2-iodo-5-methoxyphenyl)sul...)
Show SMILES COc1ccc(I)c(Sc2nc3c(N)ncnc3n2CCCC#C)c1
Show InChI InChI=1S/C17H16IN5OS/c1-3-4-5-8-23-16-14(15(19)20-10-21-16)22-17(23)25-13-9-11(24-2)6-7-12(13)18/h1,6-7,9-10H,4-5,8H2,2H3,(H2,19,20,21)
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n/an/an/an/a 50n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha


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))
BDBM20745
PNG
(8-Sulfanyladenine | 8-[(2-iodo-5-methoxyphenyl)sul...)
Show SMILES COc1ccc(I)c(Sc2nc3c(N)ncnc3n2CCCC#C)c1
Show InChI InChI=1S/C17H16IN5OS/c1-3-4-5-8-23-16-14(15(19)20-10-21-16)22-17(23)25-13-9-11(24-2)6-7-12(13)18/h1,6-7,9-10H,4-5,8H2,2H3,(H2,19,20,21)
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n/an/a 810n/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))
BDBM50165279
PNG
(8-(2,5-Dimethoxy-phenylsulfanyl)-9-pent-4-ynyl-9H-...)
Show SMILES COc1ccc(OC)c(Sc2nc3c(N)ncnc3n2CCCC#C)c1
Show InChI InChI=1S/C18H19N5O2S/c1-4-5-6-9-23-17-15(16(19)20-11-21-17)22-18(23)26-14-10-12(24-2)7-8-13(14)25-3/h1,7-8,10-11H,5-6,9H2,2-3H3,(H2,19,20,21)
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n/an/an/an/a 6.63E+4n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Effective concentration of compound against heat shock protein HSP90 determined in normal heart 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


(Mus musculus)
BDBM50165290
PNG
(9-Pent-4-ynyl-8-(3,4,5-trimethoxy-phenylsulfanyl)-...)
Show SMILES COc1cc(Sc2nc3c(N)nc(N)nc3n2CCCC#C)cc(OC)c1OC
Show InChI InChI=1S/C19H22N6O3S/c1-5-6-7-8-25-17-14(16(20)23-18(21)24-17)22-19(25)29-11-9-12(26-2)15(28-4)13(10-11)27-3/h1,9-10H,6-8H2,2-4H3,(H4,20,21,23,24)
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n/an/an/an/a>1.00E+5n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha


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))
BDBM20745
PNG
(8-Sulfanyladenine | 8-[(2-iodo-5-methoxyphenyl)sul...)
Show SMILES COc1ccc(I)c(Sc2nc3c(N)ncnc3n2CCCC#C)c1
Show InChI InChI=1S/C17H16IN5OS/c1-3-4-5-8-23-16-14(15(19)20-10-21-16)22-17(23)25-13-9-11(24-2)6-7-12(13)18/h1,6-7,9-10H,4-5,8H2,2H3,(H2,19,20,21)
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n/an/an/an/a 3.05E+4n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Effective concentration of compound against heat shock protein HSP90 determined in normal brain 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))
BDBM50165299
PNG
(9-Pent-4-ynyl-8-(3,4,5-trimethoxy-phenylsulfanyl)-...)
Show SMILES COc1cc(Sc2nc3c(N)ncnc3n2CCCC#C)cc(OC)c1OC
Show InChI InChI=1S/C19H21N5O3S/c1-5-6-7-8-24-18-15(17(20)21-11-22-18)23-19(24)28-12-9-13(25-2)16(27-4)14(10-12)26-3/h1,9-11H,6-8H2,2-4H3,(H2,20,21,22)
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n/an/a 2.23E+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


(Mus musculus)
BDBM50165279
PNG
(8-(2,5-Dimethoxy-phenylsulfanyl)-9-pent-4-ynyl-9H-...)
Show SMILES COc1ccc(OC)c(Sc2nc3c(N)ncnc3n2CCCC#C)c1
Show InChI InChI=1S/C18H19N5O2S/c1-4-5-6-9-23-17-15(16(19)20-11-21-17)22-18(23)26-14-10-12(24-2)7-8-13(14)25-3/h1,7-8,10-11H,5-6,9H2,2-3H3,(H2,19,20,21)
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n/an/an/an/a 190n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha


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))
BDBM50165279
PNG
(8-(2,5-Dimethoxy-phenylsulfanyl)-9-pent-4-ynyl-9H-...)
Show SMILES COc1ccc(OC)c(Sc2nc3c(N)ncnc3n2CCCC#C)c1
Show InChI InChI=1S/C18H19N5O2S/c1-4-5-6-9-23-17-15(16(19)20-11-21-17)22-18(23)26-14-10-12(24-2)7-8-13(14)25-3/h1,7-8,10-11H,5-6,9H2,2-3H3,(H2,19,20,21)
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n/an/a 3.20E+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
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50165290
PNG
(9-Pent-4-ynyl-8-(3,4,5-trimethoxy-phenylsulfanyl)-...)
Show SMILES COc1cc(Sc2nc3c(N)nc(N)nc3n2CCCC#C)cc(OC)c1OC
Show InChI InChI=1S/C19H22N6O3S/c1-5-6-7-8-25-17-14(16(20)23-18(21)24-17)22-19(25)29-11-9-12(26-2)15(28-4)13(10-11)27-3/h1,9-10H,6-8H2,2-4H3,(H4,20,21,23,24)
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n/an/a>1.50E+5n/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))
BDBM50165302
PNG
(8-(4-Methoxy-phenylsulfanyl)-9-pent-4-ynyl-9H-puri...)
Show SMILES COc1ccc(Sc2nc3c(N)ncnc3n2CCCC#C)cc1
Show InChI InChI=1S/C17H17N5OS/c1-3-4-5-10-22-16-14(15(18)19-11-20-16)21-17(22)24-13-8-6-12(23-2)7-9-13/h1,6-9,11H,4-5,10H2,2H3,(H2,18,19,20)
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n/an/a 7.50E+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))
BDBM50165309
PNG
(8-(2,4-Dimethoxy-phenylsulfanyl)-9-pent-4-ynyl-9H-...)
Show SMILES COc1ccc(Sc2nc3c(N)ncnc3n2CCCC#C)c(OC)c1
Show InChI InChI=1S/C18H19N5O2S/c1-4-5-6-9-23-17-15(16(19)20-11-21-17)22-18(23)26-14-8-7-12(24-2)10-13(14)25-3/h1,7-8,10-11H,5-6,9H2,2-3H3,(H2,19,20,21)
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n/an/a>1.50E+5n/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))
BDBM50165273
PNG
(2-Fluoro-9-pent-4-ynyl-8-(3,4,5-trimethoxy-phenyls...)
Show SMILES COc1cc(Sc2nc3c(N)nc(F)nc3n2CCCC#C)cc(OC)c1OC
Show InChI InChI=1S/C19H20FN5O3S/c1-5-6-7-8-25-17-14(16(21)23-18(20)24-17)22-19(25)29-11-9-12(26-2)15(28-4)13(10-11)27-3/h1,9-10H,6-8H2,2-4H3,(H2,21,23,24)
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n/an/a 2.09E+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))
BDBM50165291
PNG
(8-(3-Methoxy-phenylsulfanyl)-9-pent-4-ynyl-9H-puri...)
Show SMILES COc1cccc(Sc2nc3c(N)ncnc3n2CCCC#C)c1
Show InChI InChI=1S/C17H17N5OS/c1-3-4-5-9-22-16-14(15(18)19-11-20-16)21-17(22)24-13-8-6-7-12(10-13)23-2/h1,6-8,10-11H,4-5,9H2,2H3,(H2,18,19,20)
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n/an/a 2.83E+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))
BDBM20745
PNG
(8-Sulfanyladenine | 8-[(2-iodo-5-methoxyphenyl)sul...)
Show SMILES COc1ccc(I)c(Sc2nc3c(N)ncnc3n2CCCC#C)c1
Show InChI InChI=1S/C17H16IN5OS/c1-3-4-5-8-23-16-14(15(19)20-10-21-16)22-17(23)25-13-9-11(24-2)6-7-12(13)18/h1,6-7,9-10H,4-5,8H2,2H3,(H2,19,20,21)
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n/an/an/an/a 2.67E+4n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Effective concentration of compound against heat shock protein HSP90 determined in normal heart 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))
BDBM50165279
PNG
(8-(2,5-Dimethoxy-phenylsulfanyl)-9-pent-4-ynyl-9H-...)
Show SMILES COc1ccc(OC)c(Sc2nc3c(N)ncnc3n2CCCC#C)c1
Show InChI InChI=1S/C18H19N5O2S/c1-4-5-6-9-23-17-15(16(19)20-11-21-17)22-18(23)26-14-10-12(24-2)7-8-13(14)25-3/h1,7-8,10-11H,5-6,9H2,2-3H3,(H2,19,20,21)
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n/an/an/an/a>7.50E+4n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Effective concentration of compound against heat shock protein HSP90 determined in normal lung 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


(Mus musculus)
BDBM50165302
PNG
(8-(4-Methoxy-phenylsulfanyl)-9-pent-4-ynyl-9H-puri...)
Show SMILES COc1ccc(Sc2nc3c(N)ncnc3n2CCCC#C)cc1
Show InChI InChI=1S/C17H17N5OS/c1-3-4-5-10-22-16-14(15(18)19-11-20-16)21-17(22)24-13-8-6-12(23-2)7-9-13/h1,6-9,11H,4-5,10H2,2H3,(H2,18,19,20)
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n/an/an/an/a 1.91E+4n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha


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))
BDBM50165279
PNG
(8-(2,5-Dimethoxy-phenylsulfanyl)-9-pent-4-ynyl-9H-...)
Show SMILES COc1ccc(OC)c(Sc2nc3c(N)ncnc3n2CCCC#C)c1
Show InChI InChI=1S/C18H19N5O2S/c1-4-5-6-9-23-17-15(16(19)20-11-21-17)22-18(23)26-14-10-12(24-2)7-8-13(14)25-3/h1,7-8,10-11H,5-6,9H2,2-3H3,(H2,19,20,21)
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n/an/an/an/a 3.05E+4n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Effective concentration of compound against heat shock protein HSP90 determined in normal brain 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


(Mus musculus)
BDBM50165309
PNG
(8-(2,4-Dimethoxy-phenylsulfanyl)-9-pent-4-ynyl-9H-...)
Show SMILES COc1ccc(Sc2nc3c(N)ncnc3n2CCCC#C)c(OC)c1
Show InChI InChI=1S/C18H19N5O2S/c1-4-5-6-9-23-17-15(16(19)20-11-21-17)22-18(23)26-14-8-7-12(24-2)10-13(14)25-3/h1,7-8,10-11H,5-6,9H2,2-3H3,(H2,19,20,21)
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n/an/an/an/a 2.00E+3n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha


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


(Mus musculus)
BDBM50165291
PNG
(8-(3-Methoxy-phenylsulfanyl)-9-pent-4-ynyl-9H-puri...)
Show SMILES COc1cccc(Sc2nc3c(N)ncnc3n2CCCC#C)c1
Show InChI InChI=1S/C17H17N5OS/c1-3-4-5-9-22-16-14(15(18)19-11-20-16)21-17(22)24-13-8-6-7-12(10-13)23-2/h1,6-8,10-11H,4-5,9H2,2H3,(H2,18,19,20)
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n/an/an/an/a 970n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha


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


(Mus musculus)
BDBM50165299
PNG
(9-Pent-4-ynyl-8-(3,4,5-trimethoxy-phenylsulfanyl)-...)
Show SMILES COc1cc(Sc2nc3c(N)ncnc3n2CCCC#C)cc(OC)c1OC
Show InChI InChI=1S/C19H21N5O3S/c1-5-6-7-8-24-18-15(17(20)21-11-22-18)23-19(24)28-12-9-13(25-2)16(27-4)14(10-12)26-3/h1,9-11H,6-8H2,2-4H3,(H2,20,21,22)
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n/an/an/an/a 1.50E+3n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha


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


(Mus musculus)
BDBM50165273
PNG
(2-Fluoro-9-pent-4-ynyl-8-(3,4,5-trimethoxy-phenyls...)
Show SMILES COc1cc(Sc2nc3c(N)nc(F)nc3n2CCCC#C)cc(OC)c1OC
Show InChI InChI=1S/C19H20FN5O3S/c1-5-6-7-8-25-17-14(16(21)23-18(20)24-17)22-19(25)29-11-9-12(26-2)15(28-4)13(10-11)27-3/h1,9-10H,6-8H2,2-4H3,(H2,21,23,24)
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n/an/an/an/a 1.50E+3n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha


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))
BDBM50165271
PNG
(9-Butyl-8-(3-methoxy-phenylsulfanyl)-9H-purin-6-yl...)
Show SMILES CCCCn1c(Sc2cccc(OC)c2)nc2c(N)ncnc12
Show InChI InChI=1S/C16H19N5OS/c1-3-4-8-21-15-13(14(17)18-10-19-15)20-16(21)23-12-7-5-6-11(9-12)22-2/h5-7,9-10H,3-4,8H2,1-2H3,(H2,17,18,19)
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n/an/a 5.37E+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-beta


(Homo sapiens (Human))
BDBM50165309
PNG
(8-(2,4-Dimethoxy-phenylsulfanyl)-9-pent-4-ynyl-9H-...)
Show SMILES COc1ccc(Sc2nc3c(N)ncnc3n2CCCC#C)c(OC)c1
Show InChI InChI=1S/C18H19N5O2S/c1-4-5-6-9-23-17-15(16(19)20-11-21-17)22-18(23)26-14-8-7-12(24-2)10-13(14)25-3/h1,7-8,10-11H,5-6,9H2,2-3H3,(H2,19,20,21)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Sloan-Kettering Institute for Cancer Research

Curated by ChEMBL


Assay Description
Displacement of Cy3B-GM from recombinant Hsp90beta (unknown origin) after 24 hrs by fluorescence polarization assay


J Med Chem 58: 3922-43 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00197
BindingDB Entry DOI: 10.7270/Q2CC12DD
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50165302
PNG
(8-(4-Methoxy-phenylsulfanyl)-9-pent-4-ynyl-9H-puri...)
Show SMILES COc1ccc(Sc2nc3c(N)ncnc3n2CCCC#C)cc1
Show InChI InChI=1S/C17H17N5OS/c1-3-4-5-10-22-16-14(15(18)19-11-20-16)21-17(22)24-13-8-6-12(23-2)7-9-13/h1,6-9,11H,4-5,10H2,2H3,(H2,18,19,20)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Sloan-Kettering Institute for Cancer Research

Curated by ChEMBL


Assay Description
Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay


J Med Chem 58: 3922-43 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00197
BindingDB Entry DOI: 10.7270/Q2CC12DD
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50165309
PNG
(8-(2,4-Dimethoxy-phenylsulfanyl)-9-pent-4-ynyl-9H-...)
Show SMILES COc1ccc(Sc2nc3c(N)ncnc3n2CCCC#C)c(OC)c1
Show InChI InChI=1S/C18H19N5O2S/c1-4-5-6-9-23-17-15(16(19)20-11-21-17)22-18(23)26-14-8-7-12(24-2)10-13(14)25-3/h1,7-8,10-11H,5-6,9H2,2-3H3,(H2,19,20,21)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Sloan-Kettering Institute for Cancer Research

Curated by ChEMBL


Assay Description
Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay


J Med Chem 58: 3922-43 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00197
BindingDB Entry DOI: 10.7270/Q2CC12DD
More data for this
Ligand-Target Pair
Endoplasmin


(Homo sapiens (Human))
BDBM50165302
PNG
(8-(4-Methoxy-phenylsulfanyl)-9-pent-4-ynyl-9H-puri...)
Show SMILES COc1ccc(Sc2nc3c(N)ncnc3n2CCCC#C)cc1
Show InChI InChI=1S/C17H17N5OS/c1-3-4-5-10-22-16-14(15(18)19-11-20-16)21-17(22)24-13-8-6-12(23-2)7-9-13/h1,6-9,11H,4-5,10H2,2H3,(H2,18,19,20)
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n/an/a 1.13E+3n/an/an/an/an/an/a



Sloan-Kettering Institute for Cancer Research

Curated by ChEMBL


Assay Description
Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay


J Med Chem 58: 3922-43 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00197
BindingDB Entry DOI: 10.7270/Q2CC12DD
More data for this
Ligand-Target Pair
Endoplasmin


(Homo sapiens (Human))
BDBM50165309
PNG
(8-(2,4-Dimethoxy-phenylsulfanyl)-9-pent-4-ynyl-9H-...)
Show SMILES COc1ccc(Sc2nc3c(N)ncnc3n2CCCC#C)c(OC)c1
Show InChI InChI=1S/C18H19N5O2S/c1-4-5-6-9-23-17-15(16(19)20-11-21-17)22-18(23)26-14-8-7-12(24-2)10-13(14)25-3/h1,7-8,10-11H,5-6,9H2,2-3H3,(H2,19,20,21)
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n/an/a 3.45E+4n/an/an/an/an/an/a



Sloan-Kettering Institute for Cancer Research

Curated by ChEMBL


Assay Description
Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay


J Med Chem 58: 3922-43 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00197
BindingDB Entry DOI: 10.7270/Q2CC12DD
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM50165302
PNG
(8-(4-Methoxy-phenylsulfanyl)-9-pent-4-ynyl-9H-puri...)
Show SMILES COc1ccc(Sc2nc3c(N)ncnc3n2CCCC#C)cc1
Show InChI InChI=1S/C17H17N5OS/c1-3-4-5-10-22-16-14(15(18)19-11-20-16)21-17(22)24-13-8-6-12(23-2)7-9-13/h1,6-9,11H,4-5,10H2,2H3,(H2,18,19,20)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Sloan-Kettering Institute for Cancer Research

Curated by ChEMBL


Assay Description
Displacement of Cy3B-GM from recombinant Hsp90beta (unknown origin) after 24 hrs by fluorescence polarization assay


J Med Chem 58: 3922-43 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00197
BindingDB Entry DOI: 10.7270/Q2CC12DD
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM20745
PNG
(8-Sulfanyladenine | 8-[(2-iodo-5-methoxyphenyl)sul...)
Show SMILES COc1ccc(I)c(Sc2nc3c(N)ncnc3n2CCCC#C)c1
Show InChI InChI=1S/C17H16IN5OS/c1-3-4-5-8-23-16-14(15(19)20-10-21-16)22-17(23)25-13-9-11(24-2)6-7-12(13)18/h1,6-7,9-10H,4-5,8H2,2H3,(H2,19,20,21)
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n/an/a 280n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 assessed as Her2 degradation by cell based assay


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
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM20746
PNG
(8-[(2-iodo-5-methoxyphenyl)sulfanyl]-9-(4-methylpe...)
Show SMILES COc1ccc(I)c(Sc2nc3c(N)ncnc3n2CCC=C(C)C)c1
Show InChI InChI=1S/C18H20IN5OS/c1-11(2)5-4-8-24-17-15(16(20)21-10-22-17)23-18(24)26-14-9-12(25-3)6-7-13(14)19/h5-7,9-10H,4,8H2,1-3H3,(H2,20,21,22)
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n/an/an/an/a 370n/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