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PubMed code 20609590

Compile data set for download or QSAR
Found 10 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-alpha


(Homo sapiens (Human))		BDBM50165272
PNG
(8-(6-Bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-pent-4...)
Show SMILES Nc1ncnc2n(CCCC#C)c(Sc3cc4OCOc4cc3Br)nc12
Show InChI InChI=1S/C17H14BrN5O2S/c1-2-3-4-5-23-16-14(15(19)20-8-21-16)22-17(23)26-13-7-12-11(6-10(13)18)24-9-25-12/h1,6-8H,3-5,9H2,(H2,19,20,21)
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n/an/a 300n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Displacement of biotin-labeled geldanamycin from N-terminal His-tagged human recombinant HSP90alpha expressed in Escherichia coli

Bioorg Med Chem 18: 5732-7 (2010)


Article DOI: 10.1016/j.bmc.2010.05.075
BindingDB Entry DOI: 10.7270/Q2JQ117R
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50323786
PNG
(8-(6-Bromo-3,4-methylenedioxyphenylthio)-9-[{1-(3-...)
Show SMILES Nc1ncnc2n(CCCc3cn(CCCO)nn3)c(Sc3cc4OCOc4cc3Br)nc12
Show InChI InChI=1S/C20H21BrN8O3S/c21-13-7-14-15(32-11-31-14)8-16(13)33-20-25-17-18(22)23-10-24-19(17)29(20)5-1-3-12-9-28(27-26-12)4-2-6-30/h7-10,30H,1-6,11H2,(H2,22,23,24)
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n/an/a 490n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Displacement of biotin-labeled geldanamycin from N-terminal His-tagged human recombinant HSP90alpha expressed in Escherichia coli

Bioorg Med Chem 18: 5732-7 (2010)


Article DOI: 10.1016/j.bmc.2010.05.075
BindingDB Entry DOI: 10.7270/Q2JQ117R
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50323787
PNG
(8-(6-Bromo-3,4-methylenedioxyphenylthio)-9-[{1-(3-...)
Show SMILES Nc1ncnc2n(CCCCc3cn(CCCO)nn3)c(Sc3cc4OCOc4cc3Br)nc12
Show InChI InChI=1S/C21H23BrN8O3S/c22-14-8-15-16(33-12-32-15)9-17(14)34-21-26-18-19(23)24-11-25-20(18)30(21)6-2-1-4-13-10-29(28-27-13)5-3-7-31/h8-11,31H,1-7,12H2,(H2,23,24,25)
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n/an/a 510n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Displacement of biotin-labeled geldanamycin from N-terminal His-tagged human recombinant HSP90alpha expressed in Escherichia coli

Bioorg Med Chem 18: 5732-7 (2010)


Article DOI: 10.1016/j.bmc.2010.05.075
BindingDB Entry DOI: 10.7270/Q2JQ117R
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50323780
PNG
(9,9'-(3,3'-(1,1'-(3,6,9,12,15-pentaoxaheptadecane-...)
Show SMILES Nc1ncnc2n(CCCc3cn(CCOCCOCCOCCOCCOCCn4cc(CCCn5c(Sc6cc7OCOc7cc6Br)nc6c(N)ncnc56)nn4)nn3)c(Sc3cc4OCOc4cc3Br)nc12
Show InChI InChI=1S/C46H52Br2N16O9S2/c47-31-19-33-35(72-27-70-33)21-37(31)74-45-55-39-41(49)51-25-53-43(39)63(45)5-1-3-29-23-61(59-57-29)7-9-65-11-13-67-15-17-69-18-16-68-14-12-66-10-8-62-24-30(58-60-62)4-2-6-64-44-40(42(50)52-26-54-44)56-46(64)75-38-22-36-34(20-32(38)48)71-28-73-36/h19-26H,1-18,27-28H2,(H2,49,51,53)(H2,50,52,54)
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n/an/a 650n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Displacement of biotin-labeled geldanamycin from N-terminal His-tagged human recombinant HSP90alpha expressed in Escherichia coli

Bioorg Med Chem 18: 5732-7 (2010)


Article DOI: 10.1016/j.bmc.2010.05.075
BindingDB Entry DOI: 10.7270/Q2JQ117R
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50323782
PNG
(9,9'-(3,3'-(1,1'-(3,6,9,12,15,18-hexaoxaicosane-1,...)
Show SMILES Nc1ncnc2n(CCCc3cn(CCOCCOCCOCCOCCOCCOCCn4cc(CCCn5c(Sc6cc7OCOc7cc6Br)nc6c(N)ncnc56)nn4)nn3)c(Sc3cc4OCOc4cc3Br)nc12
Show InChI InChI=1S/C48H56Br2N16O10S2/c49-33-21-35-37(75-29-73-35)23-39(33)77-47-57-41-43(51)53-27-55-45(41)65(47)5-1-3-31-25-63(61-59-31)7-9-67-11-13-69-15-17-71-19-20-72-18-16-70-14-12-68-10-8-64-26-32(60-62-64)4-2-6-66-46-42(44(52)54-28-56-46)58-48(66)78-40-24-38-36(22-34(40)50)74-30-76-38/h21-28H,1-20,29-30H2,(H2,51,53,55)(H2,52,54,56)
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n/an/a 790n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Displacement of biotin-labeled geldanamycin from N-terminal His-tagged human recombinant HSP90alpha expressed in Escherichia coli

Bioorg Med Chem 18: 5732-7 (2010)


Article DOI: 10.1016/j.bmc.2010.05.075
BindingDB Entry DOI: 10.7270/Q2JQ117R
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50323784
PNG
(9,9'-(3,3'-(1,1'-(3,6,9,12,15,18,21-heptaoxatricos...)
Show SMILES Nc1ncnc2n(CCCc3cn(CCOCCOCCOCCOCCOCCOCCOCCn4cc(CCCn5c(Sc6cc7OCOc7cc6Br)nc6c(N)ncnc56)nn4)nn3)c(Sc3cc4OCOc4cc3Br)nc12
Show InChI InChI=1S/C50H60Br2N16O11S2/c51-35-23-37-39(78-31-76-37)25-41(35)80-49-59-43-45(53)55-29-57-47(43)67(49)5-1-3-33-27-65(63-61-33)7-9-69-11-13-71-15-17-73-19-21-75-22-20-74-18-16-72-14-12-70-10-8-66-28-34(62-64-66)4-2-6-68-48-44(46(54)56-30-58-48)60-50(68)81-42-26-40-38(24-36(42)52)77-32-79-40/h23-30H,1-22,31-32H2,(H2,53,55,57)(H2,54,56,58)
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n/an/a 1.10E+3n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Displacement of biotin-labeled geldanamycin from N-terminal His-tagged human recombinant HSP90alpha expressed in Escherichia coli

Bioorg Med Chem 18: 5732-7 (2010)


Article DOI: 10.1016/j.bmc.2010.05.075
BindingDB Entry DOI: 10.7270/Q2JQ117R
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50323779
PNG
(8-(6-bromobenzo[d][1,3]dioxol-5-ylthio)-9-(hex-5-y...)
Show SMILES Nc1ncnc2n(CCCCC#C)c(Sc3cc4OCOc4cc3Br)nc12
Show InChI InChI=1S/C18H16BrN5O2S/c1-2-3-4-5-6-24-17-15(16(20)21-9-22-17)23-18(24)27-14-8-13-12(7-11(14)19)25-10-26-13/h1,7-9H,3-6,10H2,(H2,20,21,22)
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n/an/a 1.40E+3n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Displacement of biotin-labeled geldanamycin from N-terminal His-tagged human recombinant HSP90alpha expressed in Escherichia coli

Bioorg Med Chem 18: 5732-7 (2010)


Article DOI: 10.1016/j.bmc.2010.05.075
BindingDB Entry DOI: 10.7270/Q2JQ117R
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50323785
PNG
(9,9'-(4,4'-(1,1'-(3,6,9,12,15,18,21-heptaoxatricos...)
Show SMILES Nc1ncnc2n(CCCCc3cn(CCOCCOCCOCCOCCOCCOCCOCCn4cc(CCCCn5c(Sc6cc7OCOc7cc6Br)nc6c(N)ncnc56)nn4)nn3)c(Sc3cc4OCOc4cc3Br)nc12
Show InChI InChI=1S/C52H64Br2N16O11S2/c53-37-25-39-41(80-33-78-39)27-43(37)82-51-61-45-47(55)57-31-59-49(45)69(51)7-3-1-5-35-29-67(65-63-35)9-11-71-13-15-73-17-19-75-21-23-77-24-22-76-20-18-74-16-14-72-12-10-68-30-36(64-66-68)6-2-4-8-70-50-46(48(56)58-32-60-50)62-52(70)83-44-28-42-40(26-38(44)54)79-34-81-42/h25-32H,1-24,33-34H2,(H2,55,57,59)(H2,56,58,60)
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n/an/a 3.10E+3n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Displacement of biotin-labeled geldanamycin from N-terminal His-tagged human recombinant HSP90alpha expressed in Escherichia coli

Bioorg Med Chem 18: 5732-7 (2010)


Article DOI: 10.1016/j.bmc.2010.05.075
BindingDB Entry DOI: 10.7270/Q2JQ117R
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50323783
PNG
(9,9'-(4,4'-(1,1'-(3,6,9,12,15,18-hexaoxaicosane-1,...)
Show SMILES Nc1ncnc2n(CCCCc3cn(CCOCCOCCOCCOCCOCCOCCn4cc(CCCCn5c(Sc6cc7OCOc7cc6Br)nc6c(N)ncnc56)nn4)nn3)c(Sc3cc4OCOc4cc3Br)nc12
Show InChI InChI=1S/C50H60Br2N16O10S2/c51-35-23-37-39(77-31-75-37)25-41(35)79-49-59-43-45(53)55-29-57-47(43)67(49)7-3-1-5-33-27-65(63-61-33)9-11-69-13-15-71-17-19-73-21-22-74-20-18-72-16-14-70-12-10-66-28-34(62-64-66)6-2-4-8-68-48-44(46(54)56-30-58-48)60-50(68)80-42-26-40-38(24-36(42)52)76-32-78-40/h23-30H,1-22,31-32H2,(H2,53,55,57)(H2,54,56,58)
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n/an/a 3.40E+3n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Displacement of biotin-labeled geldanamycin from N-terminal His-tagged human recombinant HSP90alpha expressed in Escherichia coli

Bioorg Med Chem 18: 5732-7 (2010)


Article DOI: 10.1016/j.bmc.2010.05.075
BindingDB Entry DOI: 10.7270/Q2JQ117R
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50323781
PNG
(9,9'-(4,4'-(1,1'-(3,6,9,12,15-pentaoxaheptadecane-...)
Show SMILES Nc1ncnc2n(CCCCc3cn(CCOCCOCCOCCOCCOCCn4cc(CCCCn5c(Sc6cc7OCOc7cc6Br)nc6c(N)ncnc56)nn4)nn3)c(Sc3cc4OCOc4cc3Br)nc12
Show InChI InChI=1S/C48H56Br2N16O9S2/c49-33-21-35-37(74-29-72-35)23-39(33)76-47-57-41-43(51)53-27-55-45(41)65(47)7-3-1-5-31-25-63(61-59-31)9-11-67-13-15-69-17-19-71-20-18-70-16-14-68-12-10-64-26-32(60-62-64)6-2-4-8-66-46-42(44(52)54-28-56-46)58-48(66)77-40-24-38-36(22-34(40)50)73-30-75-38/h21-28H,1-20,29-30H2,(H2,51,53,55)(H2,52,54,56)
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n/an/a 5.10E+3n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Displacement of biotin-labeled geldanamycin from N-terminal His-tagged human recombinant HSP90alpha expressed in Escherichia coli

Bioorg Med Chem 18: 5732-7 (2010)


Article DOI: 10.1016/j.bmc.2010.05.075
BindingDB Entry DOI: 10.7270/Q2JQ117R
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%