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7 similar compounds to monomer 15384

Compile data set for download or QSAR
Wt: 311.3
BDBM15376
Wt: 341.4
BDBM15378
Wt: 359.3
BDBM15383
Wt: 343.3
BDBM15385
Wt: 399.4
BDBM50165270
Wt: 495.2
BDBM50180303
Wt: 448.2
BDBM50180304

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 20 hits for monomerid = 15376,15378,15383,15385,50165270,50180303,50180304   
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 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM15376
PNG
(9-butyl-8-(3-methoxybenzyl)-9H-purin-6-amine | 9-b...)
Show SMILES CCCCn1c(Cc2cccc(OC)c2)nc2c(N)ncnc12
Show InChI InChI=1S/C17H21N5O/c1-3-4-8-22-14(10-12-6-5-7-13(9-12)23-2)21-15-16(18)19-11-20-17(15)22/h5-7,9,11H,3-4,8,10H2,1-2H3,(H2,18,19,20)
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n/an/a 7.50E+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
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50180304
PNG
(2-fluoro-8-(2-bromo-4,5-dimethoxy-benzyl)-9-(pent-...)
Show SMILES COc1cc(Br)c(Cc2nc3c(N)nc(F)nc3n2CCCC#C)cc1OC
Show InChI InChI=1S/C19H19BrFN5O2/c1-4-5-6-7-26-15(23-16-17(22)24-19(21)25-18(16)26)9-11-8-13(27-2)14(28-3)10-12(11)20/h1,8,10H,5-7,9H2,2-3H3,(H2,22,24,25)
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US Patent
n/an/a>5.00E+4n/an/an/an/an/an/a



Sloan-Kettering Institute for Cancer Research

US Patent


Assay Description
The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and ...


US Patent US10676476 (2020)

More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM15383
PNG
(9-butyl-8-(2,5-dimethoxybenzyl)-2-fluoro-9H-purin-...)
Show SMILES CCCCn1c(Cc2cc(OC)ccc2OC)nc2c(N)nc(F)nc12
Show InChI InChI=1S/C18H22FN5O2/c1-4-5-8-24-14(21-15-16(20)22-18(19)23-17(15)24)10-11-9-12(25-2)6-7-13(11)26-3/h6-7,9H,4-5,8,10H2,1-3H3,(H2,20,22,23)
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n/an/a 1.43E+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)
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
Heat shock protein HSP 90-beta


(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)
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-beta


(Homo sapiens (Human))
BDBM50180303
PNG
(2-fluoro-8-(2-iodo-4,5-dimethoxy-benzyl)-9-(pent-4...)
Show SMILES COc1cc(I)c(Cc2nc3c(N)nc(F)nc3n2CCCC#C)cc1OC
Show InChI InChI=1S/C19H19FIN5O2/c1-4-5-6-7-26-15(23-16-17(22)24-19(20)25-18(16)26)9-11-8-13(27-2)14(28-3)10-12(11)21/h1,8,10H,5-7,9H2,2-3H3,(H2,22,24,25)
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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
Inhibitory activity against Hsp90 in human breast cancer MDA-MB-468 cell line


J Med Chem 49: 381-90 (2006)


Article DOI: 10.1021/jm0508078
BindingDB Entry DOI: 10.7270/Q2Q52P71
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM50180304
PNG
(2-fluoro-8-(2-bromo-4,5-dimethoxy-benzyl)-9-(pent-...)
Show SMILES COc1cc(Br)c(Cc2nc3c(N)nc(F)nc3n2CCCC#C)cc1OC
Show InChI InChI=1S/C19H19BrFN5O2/c1-4-5-6-7-26-15(23-16-17(22)24-19(21)25-18(16)26)9-11-8-13(27-2)14(28-3)10-12(11)20/h1,8,10H,5-7,9H2,2-3H3,(H2,22,24,25)
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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
Inhibitory activity against Hsp90 in human breast cancer MDA-MB-468 cell line


J Med Chem 49: 381-90 (2006)


Article DOI: 10.1021/jm0508078
BindingDB Entry DOI: 10.7270/Q2Q52P71
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM50180304
PNG
(2-fluoro-8-(2-bromo-4,5-dimethoxy-benzyl)-9-(pent-...)
Show SMILES COc1cc(Br)c(Cc2nc3c(N)nc(F)nc3n2CCCC#C)cc1OC
Show InChI InChI=1S/C19H19BrFN5O2/c1-4-5-6-7-26-15(23-16-17(22)24-19(21)25-18(16)26)9-11-8-13(27-2)14(28-3)10-12(11)20/h1,8,10H,5-7,9H2,2-3H3,(H2,22,24,25)
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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
Inhibitory activity against Hsp90 in human breast cancer SKBr3 cell line


J Med Chem 49: 381-90 (2006)


Article DOI: 10.1021/jm0508078
BindingDB Entry DOI: 10.7270/Q2Q52P71
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM50180303
PNG
(2-fluoro-8-(2-iodo-4,5-dimethoxy-benzyl)-9-(pent-4...)
Show SMILES COc1cc(I)c(Cc2nc3c(N)nc(F)nc3n2CCCC#C)cc1OC
Show InChI InChI=1S/C19H19FIN5O2/c1-4-5-6-7-26-15(23-16-17(22)24-19(20)25-18(16)26)9-11-8-13(27-2)14(28-3)10-12(11)21/h1,8,10H,5-7,9H2,2-3H3,(H2,22,24,25)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Her2 degradation in human breast cancer SKBr3 cell line


J Med Chem 49: 381-90 (2006)


Article DOI: 10.1021/jm0508078
BindingDB Entry DOI: 10.7270/Q2Q52P71
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM50180303
PNG
(2-fluoro-8-(2-iodo-4,5-dimethoxy-benzyl)-9-(pent-4...)
Show SMILES COc1cc(I)c(Cc2nc3c(N)nc(F)nc3n2CCCC#C)cc1OC
Show InChI InChI=1S/C19H19FIN5O2/c1-4-5-6-7-26-15(23-16-17(22)24-19(20)25-18(16)26)9-11-8-13(27-2)14(28-3)10-12(11)21/h1,8,10H,5-7,9H2,2-3H3,(H2,22,24,25)
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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
Inhibitory activity against Hsp90 in human breast cancer SKBr3 cell line


J Med Chem 49: 381-90 (2006)


Article DOI: 10.1021/jm0508078
BindingDB Entry DOI: 10.7270/Q2Q52P71
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM50180304
PNG
(2-fluoro-8-(2-bromo-4,5-dimethoxy-benzyl)-9-(pent-...)
Show SMILES COc1cc(Br)c(Cc2nc3c(N)nc(F)nc3n2CCCC#C)cc1OC
Show InChI InChI=1S/C19H19BrFN5O2/c1-4-5-6-7-26-15(23-16-17(22)24-19(21)25-18(16)26)9-11-8-13(27-2)14(28-3)10-12(11)20/h1,8,10H,5-7,9H2,2-3H3,(H2,22,24,25)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Her2 degradation in human breast cancer SKBr3 cell line


J Med Chem 49: 381-90 (2006)


Article DOI: 10.1021/jm0508078
BindingDB Entry DOI: 10.7270/Q2Q52P71
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM15383
PNG
(9-butyl-8-(2,5-dimethoxybenzyl)-2-fluoro-9H-purin-...)
Show SMILES CCCCn1c(Cc2cc(OC)ccc2OC)nc2c(N)nc(F)nc12
Show InChI InChI=1S/C18H22FN5O2/c1-4-5-8-24-14(21-15-16(20)22-18(19)23-17(15)24)10-11-9-12(25-2)6-7-13(11)26-3/h6-7,9H,4-5,8,10H2,1-3H3,(H2,20,22,23)
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n/an/a 1.43E+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))
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)


(Homo sapiens (Human))
BDBM15376
PNG
(9-butyl-8-(3-methoxybenzyl)-9H-purin-6-amine | 9-b...)
Show SMILES CCCCn1c(Cc2cccc(OC)c2)nc2c(N)ncnc12
Show InChI InChI=1S/C17H21N5O/c1-3-4-8-22-14(10-12-6-5-7-13(9-12)23-2)21-15-16(18)19-11-20-17(15)22/h5-7,9,11H,3-4,8,10H2,1-2H3,(H2,18,19,20)
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n/an/a 7.50E+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 HSP 90-alpha


(Homo sapiens (Human))
BDBM50180303
PNG
(2-fluoro-8-(2-iodo-4,5-dimethoxy-benzyl)-9-(pent-4...)
Show SMILES COc1cc(I)c(Cc2nc3c(N)nc(F)nc3n2CCCC#C)cc1OC
Show InChI InChI=1S/C19H19FIN5O2/c1-4-5-6-7-26-15(23-16-17(22)24-19(20)25-18(16)26)9-11-8-13(27-2)14(28-3)10-12(11)21/h1,8,10H,5-7,9H2,2-3H3,(H2,22,24,25)
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n/an/an/an/a>1.50E+4n/an/an/an/a



Sloan-Kettering Institute for Cancer Research

US Patent


Assay Description
The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and ...


US Patent US10676476 (2020)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50180303
PNG
(2-fluoro-8-(2-iodo-4,5-dimethoxy-benzyl)-9-(pent-4...)
Show SMILES COc1cc(I)c(Cc2nc3c(N)nc(F)nc3n2CCCC#C)cc1OC
Show InChI InChI=1S/C19H19FIN5O2/c1-4-5-6-7-26-15(23-16-17(22)24-19(20)25-18(16)26)9-11-8-13(27-2)14(28-3)10-12(11)21/h1,8,10H,5-7,9H2,2-3H3,(H2,22,24,25)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Sloan-Kettering Institute for Cancer Research

US Patent


Assay Description
The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and ...


US Patent US10676476 (2020)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50180304
PNG
(2-fluoro-8-(2-bromo-4,5-dimethoxy-benzyl)-9-(pent-...)
Show SMILES COc1cc(Br)c(Cc2nc3c(N)nc(F)nc3n2CCCC#C)cc1OC
Show InChI InChI=1S/C19H19BrFN5O2/c1-4-5-6-7-26-15(23-16-17(22)24-19(21)25-18(16)26)9-11-8-13(27-2)14(28-3)10-12(11)20/h1,8,10H,5-7,9H2,2-3H3,(H2,22,24,25)
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US Patent
n/an/an/an/a>1.50E+4n/an/an/an/a



Sloan-Kettering Institute for Cancer Research

US Patent


Assay Description
The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and ...


US Patent US10676476 (2020)

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Ligand-Target Pair
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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Article
PubMed
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