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Compile Data Set for Download or QSAR

Found 3252 hits of ic50 for UniProtKB: P07900   
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 HSP 90-alpha


(Homo sapiens (Human))		BDBM81917
PNG
(BX-2819)
Show SMILES CCOC(=O)NCc1ccc(cc1)-n1c(n[nH]c1=S)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C21H24N4O4S/c1-4-29-21(28)22-11-13-5-7-14(8-6-13)25-19(23-24-20(25)30)16-9-15(12(2)3)17(26)10-18(16)27/h5-10,12,26-27H,4,11H2,1-3H3,(H,22,28)(H,24,30)
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n/an/a 0.0400n/an/an/an/a7.4n/a



Bayer Healthcare,



Assay Description
To assess the affinity of compounds binding to Hsp90, we measured their ability to compete with the binding of a fluorescent analog of GA (GM-Bodipy)...

Chem Biol Drug Des 74: 43-50 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00833.x
BindingDB Entry DOI: 10.7270/Q2KW5DJW
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM81916
PNG
(lspropyl analog, 5)
Show SMILES CC(C)c1cc(-c2n[nH]c(=S)n2-c2cccc3ccccc23)c(O)cc1O |(-.66,2.94,;.68,3.71,;.68,5.25,;2.01,2.94,;3.35,3.71,;4.68,2.94,;5.88,3.91,;7.36,3.51,;8.2,4.8,;7.23,6,;7.63,7.48,;5.8,5.45,;4.46,6.22,;3.13,5.44,;1.79,6.21,;1.79,7.76,;3.13,8.53,;3.13,10.07,;4.46,10.84,;5.8,10.07,;5.8,8.53,;4.46,7.76,;4.68,1.4,;6.01,.63,;3.35,.63,;2.01,1.4,;.68,.63,)|
Show InChI InChI=1S/C21H19N3O2S/c1-12(2)15-10-16(19(26)11-18(15)25)20-22-23-21(27)24(20)17-9-5-7-13-6-3-4-8-14(13)17/h3-12,25-26H,1-2H3,(H,23,27)
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n/an/a 0.100n/an/an/an/a7.4n/a



Bayer Healthcare,



Assay Description
To assess the affinity of compounds binding to Hsp90, we measured their ability to compete with the binding of a fluorescent analog of GA (GM-Bodipy)...

Chem Biol Drug Des 74: 43-50 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00833.x
BindingDB Entry DOI: 10.7270/Q2KW5DJW
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM81914
PNG
(Ethyl carbamate analog, 3)
Show SMILES CCOC(=O)NCc1ccc(cc1)-n1c(n[nH]c1=S)-c1ccc(O)cc1O
Show InChI InChI=1S/C18H18N4O4S/c1-2-26-18(25)19-10-11-3-5-12(6-4-11)22-16(20-21-17(22)27)14-8-7-13(23)9-15(14)24/h3-9,23-24H,2,10H2,1H3,(H,19,25)(H,21,27)
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n/an/a 0.100n/an/an/an/a7.4n/a



Bayer Healthcare,



Assay Description
To assess the affinity of compounds binding to Hsp90, we measured their ability to compete with the binding of a fluorescent analog of GA (GM-Bodipy)...

Chem Biol Drug Des 74: 43-50 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00833.x
BindingDB Entry DOI: 10.7270/Q2KW5DJW
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM81915
PNG
(Ethyl analog, 4)
Show SMILES CCc1cc(-c2n[nH]c(=S)n2-c2cccc3ccccc23)c(O)cc1O |(-.66,2.94,;.68,3.71,;2.01,2.94,;3.35,3.71,;4.68,2.94,;5.88,3.91,;7.36,3.51,;8.2,4.8,;7.23,6,;7.63,7.48,;5.8,5.45,;4.46,6.22,;3.13,5.44,;1.79,6.21,;1.79,7.76,;3.13,8.53,;3.13,10.07,;4.46,10.84,;5.8,10.07,;5.8,8.53,;4.46,7.76,;4.68,1.4,;6.01,.63,;3.35,.63,;2.01,1.4,;.68,.63,)|
Show InChI InChI=1S/C20H17N3O2S/c1-2-12-10-15(18(25)11-17(12)24)19-21-22-20(26)23(19)16-9-5-7-13-6-3-4-8-14(13)16/h3-11,24-25H,2H2,1H3,(H,22,26)
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n/an/a 0.200n/an/an/an/a7.4n/a



Bayer Healthcare,



Assay Description
To assess the affinity of compounds binding to Hsp90, we measured their ability to compete with the binding of a fluorescent analog of GA (GM-Bodipy)...

Chem Biol Drug Des 74: 43-50 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00833.x
BindingDB Entry DOI: 10.7270/Q2KW5DJW
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM81912
PNG
(DC23 | Resorcinol analog, 1)
Show SMILES Oc1ccc(-c2n[nH]c(=S)n2-c2cccc3ccccc23)c(O)c1 |(.68,.63,;2.01,1.4,;2.01,2.94,;3.35,3.71,;4.68,2.94,;5.88,3.91,;7.36,3.51,;8.2,4.8,;7.23,6,;7.63,7.48,;5.8,5.45,;4.46,6.22,;3.13,5.44,;1.79,6.21,;1.79,7.76,;3.13,8.53,;3.13,10.06,;4.46,10.84,;5.8,10.07,;5.8,8.52,;4.46,7.76,;4.68,1.4,;6.01,.63,;3.35,.63,)|
Show InChI InChI=1S/C18H13N3O2S/c22-12-8-9-14(16(23)10-12)17-19-20-18(24)21(17)15-7-3-5-11-4-1-2-6-13(11)15/h1-10,22-23H,(H,20,24)
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n/an/a 0.300n/an/an/an/a7.4n/a



Bayer Healthcare,



Assay Description
To assess the affinity of compounds binding to Hsp90, we measured their ability to compete with the binding of a fluorescent analog of GA (GM-Bodipy)...

Chem Biol Drug Des 74: 43-50 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00833.x
BindingDB Entry DOI: 10.7270/Q2KW5DJW
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM81913
PNG
(Unsubstituted phenyl ring analog, 2)
Show SMILES Oc1ccc(-c2n[nH]c(=S)n2-c2ccccc2)c(O)c1
Show InChI InChI=1S/C14H11N3O2S/c18-10-6-7-11(12(19)8-10)13-15-16-14(20)17(13)9-4-2-1-3-5-9/h1-8,18-19H,(H,16,20)
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n/an/a 0.5n/an/an/an/a7.4n/a



Bayer Healthcare,



Assay Description
To assess the affinity of compounds binding to Hsp90, we measured their ability to compete with the binding of a fluorescent analog of GA (GM-Bodipy)...

Chem Biol Drug Des 74: 43-50 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00833.x
BindingDB Entry DOI: 10.7270/Q2KW5DJW
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50401335
PNG
(CHEMBL2205798)
Show SMILES COc1c(C)cnc(Cn2cc(C#CCO)c3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C18H18ClN5O2/c1-10-7-21-13(11(2)15(10)26-3)9-24-8-12(5-4-6-25)14-16(19)22-18(20)23-17(14)24/h7-8,25H,6,9H2,1-3H3,(H2,20,22,23)
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n/an/a 0.700n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of Hsp90alpha

J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50568576
PNG
(CHEMBL4873718)
Show SMILES [H][C@]12CC[C@](C)(N(Cc3cn(nn3)-c3cccc(Br)c3)C(=O)C1)C2(C)C |r|
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n/an/a 0.710n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human N terminal his-tagged HSP90 alpha (1 to 732 residues) expressed in Escherichia coli measured after 60 mins by Floures...

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112988
BindingDB Entry DOI: 10.7270/Q2RN3CMR
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50450704
PNG
(CHEMBL560895 | SNX-2112)
Show SMILES CC1(C)Cc2c(c(nn2-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)C(F)(F)F)C(=O)C1 |r,wU:18.18,wD:21.22,(-2.35,-2,;-2.38,-.77,;-3.43,-.12,;-1.03,-1.55,;.3,-.77,;.3,.77,;1.76,1.24,;2.66,.02,;1.76,-1.24,;2.24,-2.7,;1.13,-3.76,;1.5,-5.26,;2.98,-5.68,;3.35,-7.18,;4.53,-7.52,;2.46,-8.03,;4.09,-4.62,;5.57,-5.04,;6.68,-3.97,;6.3,-2.47,;7.41,-1.4,;8.89,-1.82,;9.77,-.96,;9.27,-3.32,;8.16,-4.39,;3.72,-3.12,;2.24,2.7,;3.44,2.95,;1.41,3.61,;2.62,3.87,;-1.03,1.55,;-1.03,2.79,;-2.38,.77,)|
Show InChI InChI=1S/C23H27F3N4O3/c1-22(2)10-17-19(18(32)11-22)20(23(24,25)26)29-30(17)13-5-8-15(21(27)33)16(9-13)28-12-3-6-14(31)7-4-12/h5,8-9,12,14,28,31H,3-4,6-7,10-11H2,1-2H3,(H2,27,33)/t12-,14-
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n/an/a 1n/an/an/an/an/an/a



Serenex Inc

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human A375 cells assessed as pS6 degradation after 24 hrs by high content screening

J Med Chem 52: 4288-305 (2009)


Article DOI: 10.1021/jm900230j
BindingDB Entry DOI: 10.7270/Q2MK6GQJ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50401336
PNG
(CHEMBL2205245)
Show SMILES COc1c(C)cnc(Cn2cc(C#C)c3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C17H16ClN5O/c1-5-11-7-23(16-13(11)15(18)21-17(19)22-16)8-12-10(3)14(24-4)9(2)6-20-12/h1,6-7H,8H2,2-4H3,(H2,19,21,22)
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n/an/a 1n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of Hsp90alpha

J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50401333
PNG
(CHEMBL1230584)
Show SMILES COc1c(C)cnc(Cn2cc(C#CCC(C)(C)O)c3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C21H24ClN5O2/c1-12-9-24-15(13(2)17(12)29-5)11-27-10-14(7-6-8-21(3,4)28)16-18(22)25-20(23)26-19(16)27/h9-10,28H,8,11H2,1-5H3,(H2,23,25,26)
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n/an/a 1.10n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of Hsp90alpha

J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50450704
PNG
(CHEMBL560895 | SNX-2112)
Show SMILES CC1(C)Cc2c(c(nn2-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)C(F)(F)F)C(=O)C1 |r,wU:18.18,wD:21.22,(-2.35,-2,;-2.38,-.77,;-3.43,-.12,;-1.03,-1.55,;.3,-.77,;.3,.77,;1.76,1.24,;2.66,.02,;1.76,-1.24,;2.24,-2.7,;1.13,-3.76,;1.5,-5.26,;2.98,-5.68,;3.35,-7.18,;4.53,-7.52,;2.46,-8.03,;4.09,-4.62,;5.57,-5.04,;6.68,-3.97,;6.3,-2.47,;7.41,-1.4,;8.89,-1.82,;9.77,-.96,;9.27,-3.32,;8.16,-4.39,;3.72,-3.12,;2.24,2.7,;3.44,2.95,;1.41,3.61,;2.62,3.87,;-1.03,1.55,;-1.03,2.79,;-2.38,.77,)|
Show InChI InChI=1S/C23H27F3N4O3/c1-22(2)10-17-19(18(32)11-22)20(23(24,25)26)29-30(17)13-5-8-15(21(27)33)16(9-13)28-12-3-6-14(31)7-4-12/h5,8-9,12,14,28,31H,3-4,6-7,10-11H2,1-2H3,(H2,27,33)/t12-,14-
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n/an/a 2n/an/an/an/an/an/a



Serenex Inc

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human A375 cells assessed as Hsp70 induction after 24 hrs by high content screening

J Med Chem 52: 4288-305 (2009)


Article DOI: 10.1021/jm900230j
BindingDB Entry DOI: 10.7270/Q2MK6GQJ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50401334
PNG
(CHEMBL2205799)
Show SMILES COc1c(C)cnc(Cn2cc(C#CCCO)c3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C19H20ClN5O2/c1-11-8-22-14(12(2)16(11)27-3)10-25-9-13(6-4-5-7-26)15-17(20)23-19(21)24-18(15)25/h8-9,26H,5,7,10H2,1-3H3,(H2,21,23,24)
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n/an/a 2n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of Hsp90alpha

J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50568573
PNG
(CHEMBL4854592)
Show SMILES [H][C@]12CC[C@](C)(N(Cc3cn(nn3)-c3ccccc3F)C(=O)C1)C2(C)C |r|
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n/an/a 2.70n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human N terminal his-tagged HSP90 alpha (1 to 732 residues) expressed in Escherichia coli measured after 60 mins by Floures...

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112988
BindingDB Entry DOI: 10.7270/Q2RN3CMR
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50378702
PNG
(CHEMBL560895 | SNX-2112)
Show SMILES CC1(C)Cc2c(c(nn2-c2ccc(C(N)=O)c(NC3CCC(O)CC3)c2)C(F)(F)F)C(=O)C1
Show InChI InChI=1S/C23H27F3N4O3/c1-22(2)10-17-19(18(32)11-22)20(23(24,25)26)29-30(17)13-5-8-15(21(27)33)16(9-13)28-12-3-6-14(31)7-4-12/h5,8-9,12,14,28,31H,3-4,6-7,10-11H2,1-2H3,(H2,27,33)/t12-,14-
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n/an/a 3n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of Hsp90alpha

J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM47997
PNG
(3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-2,...)
Show SMILES Cc1c(-c2nc(no2)-c2ccc(cc2)C(C)(C)C)n(C)oc1=O
Show InChI InChI=1S/C17H19N3O3/c1-10-13(20(5)23-16(10)21)15-18-14(19-22-15)11-6-8-12(9-7-11)17(2,3)4/h6-9H,1-5H3
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n/an/a>3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q25T3HXW
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50008057
PNG
(BMS-722782 | CHEBI:64153 | TANESPIMYCIN)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(NCC=C)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O |r,c:7,23,t:15,21,34|
Show InChI InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Serenex Inc

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human AU565 cells assessed as Her2 degradation after 24 hrs by high content screening

J Med Chem 52: 4288-305 (2009)


Article DOI: 10.1021/jm900230j
BindingDB Entry DOI: 10.7270/Q2MK6GQJ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM110223
PNG
(US8618290, 61)
Show SMILES COc1cccc(n1)-c1cc(F)ccc1[C@H]1Cc2nc(N)nc(C)c2C(NO)=N1 |r,c:30|
Show InChI InChI=1S/C20H19FN6O2/c1-10-18-16(26-20(22)23-10)9-15(25-19(18)27-28)12-7-6-11(21)8-13(12)14-4-3-5-17(24-14)29-2/h3-8,15,28H,9H2,1-2H3,(H,25,27)(H2,22,23,26)/t15-/m1/s1
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n/an/a 3n/an/an/an/a7.3n/a



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
An in vitro competition fluorescence polarization assay in which a test compound competes with a fluorescent probe for binding to the binding domain ...

US Patent US8618290 (2013)


BindingDB Entry DOI: 10.7270/Q2D50KM5
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50150160
PNG
(CHEMBL338481 | Carbamic acid (4E,6Z,10E)-(8S,9S,12...)
Show SMILES CO[C@H]1CC(C)=Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2NC(=O)OCC(C)C |w:6.6,16.16,t:28|
Show InChI InChI=1S/C33H47N3O10/c1-17(2)16-45-33(42)36-27-22-12-18(3)13-26(44-8)28(38)20(5)14-21(6)30(46-32(34)41)25(43-7)11-9-10-19(4)31(40)35-23(29(22)39)15-24(27)37/h9-12,14-15,17,20,25-26,28,30,37-39H,13,16H2,1-8H3,(H2,34,41)(H,35,40)(H,36,42)/b11-9?,18-12?,19-10?,21-14+/t20-,25-,26-,28+,30-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Conforma Therapeutics Corporation

Curated by ChEMBL


Assay Description
Concentration of test compound required for inhibition of binding of rHsp90 in MCF-7 cell lysate

J Med Chem 47: 3865-73 (2004)


Article DOI: 10.1021/jm0306125
BindingDB Entry DOI: 10.7270/Q2NC60N3
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50568574
PNG
(CHEMBL4849823)
Show SMILES [H][C@]12CC[C@](C)(N(Cc3cn(nn3)-c3ccccc3Cl)C(=O)C1)C2(C)C |r|
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n/an/a 3.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human N terminal his-tagged HSP90 alpha (1 to 732 residues) expressed in Escherichia coli measured after 60 mins by Floures...

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112988
BindingDB Entry DOI: 10.7270/Q2RN3CMR
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50401332
PNG
(CHEMBL2205800)
Show SMILES COc1c(C)cnc(Cn2cc(CCCO)c3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C18H22ClN5O2/c1-10-7-21-13(11(2)15(10)26-3)9-24-8-12(5-4-6-25)14-16(19)22-18(20)23-17(14)24/h7-8,25H,4-6,9H2,1-3H3,(H2,20,22,23)
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n/an/a 3.90n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of Hsp90alpha

J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50008057
PNG
(BMS-722782 | CHEBI:64153 | TANESPIMYCIN)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(NCC=C)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O |r,c:7,23,t:15,21,34|
Show InChI InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Serenex Inc

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human A375 cells assessed as Hsp70 induction after 24 hrs by high content screening

J Med Chem 52: 4288-305 (2009)


Article DOI: 10.1021/jm900230j
BindingDB Entry DOI: 10.7270/Q2MK6GQJ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM110226
PNG
(US8618290, 78)
Show SMILES COc1cccc(n1)-c1cc(F)ccc1[C@H]1Cc2nc(N)nc(C)c2C(NOCCCO)=N1 |r,c:34|
Show InChI InChI=1S/C23H25FN6O3/c1-13-21-19(29-23(25)26-13)12-18(28-22(21)30-33-10-4-9-31)15-8-7-14(24)11-16(15)17-5-3-6-20(27-17)32-2/h3,5-8,11,18,31H,4,9-10,12H2,1-2H3,(H,28,30)(H2,25,26,29)/t18-/m1/s1
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n/an/a 4n/an/an/an/a7.3n/a



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
An in vitro competition fluorescence polarization assay in which a test compound competes with a fluorescent probe for binding to the binding domain ...

US Patent US8618290 (2013)


BindingDB Entry DOI: 10.7270/Q2D50KM5
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM110229
PNG
(US8618290, 85)
Show SMILES COc1cccc(n1)-c1cc(F)ccc1[C@H]1Cc2nc(N)nc(C)c2C(NOCC(=O)N2CC[C@@H](F)C2)=N1 |r,c:40|
Show InChI InChI=1S/C26H27F2N7O3/c1-14-24-21(33-26(29)30-14)11-20(32-25(24)34-38-13-23(36)35-9-8-16(28)12-35)17-7-6-15(27)10-18(17)19-4-3-5-22(31-19)37-2/h3-7,10,16,20H,8-9,11-13H2,1-2H3,(H,32,34)(H2,29,30,33)/t16-,20-/m1/s1
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n/an/a 4n/an/an/an/a7.3n/a



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
An in vitro competition fluorescence polarization assay in which a test compound competes with a fluorescent probe for binding to the binding domain ...

US Patent US8618290 (2013)


BindingDB Entry DOI: 10.7270/Q2D50KM5
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM110216
PNG
(US8618290, 33)
Show SMILES COc1cccc(n1)-c1cc(F)ccc1[C@H]1Cc2nc(N)nc(C)c2C(NOC[C@H](N)CO)=N1 |r,c:35|
Show InChI InChI=1S/C23H26FN7O3/c1-12-21-19(30-23(26)27-12)9-18(29-22(21)31-34-11-14(25)10-32)15-7-6-13(24)8-16(15)17-4-3-5-20(28-17)33-2/h3-8,14,18,32H,9-11,25H2,1-2H3,(H,29,31)(H2,26,27,30)/t14-,18-/m1/s1
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n/an/a 4n/an/an/an/a7.3n/a



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
An in vitro competition fluorescence polarization assay in which a test compound competes with a fluorescent probe for binding to the binding domain ...

US Patent US8618290 (2013)


BindingDB Entry DOI: 10.7270/Q2D50KM5
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM47950
PNG
(2-[3-(2-methoxy-4-methyl-phenoxy)propoxy]benzoic a...)
Show SMILES COC(=O)c1ccccc1OCCCOc1ccc(C)cc1OC
Show InChI InChI=1S/C19H22O5/c1-14-9-10-17(18(13-14)21-2)24-12-6-11-23-16-8-5-4-7-15(16)19(20)22-3/h4-5,7-10,13H,6,11-12H2,1-3H3
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n/an/a 4.05n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q25T3HXW
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50005781
PNG
(ALVESPIMYCIN | CHEBI:65324)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O |r,c:7,25,t:17,23,36|
Show InChI InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10+,21-16+/t18-,20+,25+,26+,28-,30+/m1/s1
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n/an/a 4.5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human MDA-MB-231 cells assessed as her2 degradation

Bioorg Med Chem Lett 18: 6273-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.081
BindingDB Entry DOI: 10.7270/Q29C717D
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50008253
PNG
(CHEMBL3234764)
Show SMILES CCNC(=O)c1nnn(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C25H31N5O4/c1-4-26-25(33)23-24(18-7-5-17(6-8-18)15-29-9-11-34-12-10-29)30(28-27-23)20-13-19(16(2)3)21(31)14-22(20)32/h5-8,13-14,16,31-32H,4,9-12,15H2,1-3H3,(H,26,33)
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n/an/a<5n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114633
BindingDB Entry DOI: 10.7270/Q2D50RWT
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM110221
PNG
(US8618290, 58)
Show SMILES COc1cccc(n1)-c1cc(F)ccc1[C@H]1Cc2nc(N)nc(C)c2C(NOC2C[C@H](O)[C@H](O)C2)=N1 |r,c:38|
Show InChI InChI=1S/C25H27FN6O4/c1-12-23-19(31-25(27)28-12)11-18(30-24(23)32-36-14-9-20(33)21(34)10-14)15-7-6-13(26)8-16(15)17-4-3-5-22(29-17)35-2/h3-8,14,18,20-21,33-34H,9-11H2,1-2H3,(H,30,32)(H2,27,28,31)/t14?,18-,20-,21+/m1/s1
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n/an/a 5n/an/an/an/a7.3n/a



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
An in vitro competition fluorescence polarization assay in which a test compound competes with a fluorescent probe for binding to the binding domain ...

US Patent US8618290 (2013)


BindingDB Entry DOI: 10.7270/Q2D50KM5
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50003868
PNG
(CHEMBL3235353)
Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1cc2CCNC(=O)c2c(c1)C1CCCC1
Show InChI InChI=1S/C25H30N2O2/c1-15-14-27(20-12-25(2,3)13-21(28)22(15)20)18-10-17-8-9-26-24(29)23(17)19(11-18)16-6-4-5-7-16/h10-11,14,16H,4-9,12-13H2,1-3H3,(H,26,29)
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n/an/a 5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of FITC-GDA binding to human HSP90-alpha incubated for 2 hrs by fluorescence polarization assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01700
BindingDB Entry DOI: 10.7270/Q2125X9Q
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM225747
PNG
(hsp90_44)
Show SMILES Oc1cc(O)c(cc1Cl)-n1c2ccc(CNS(=O)(=O)c3cccnc3)cc2[nH]c1=O |(.22,-8.41,;.7,-6.94,;-.33,-5.8,;.14,-4.33,;-.89,-3.19,;1.65,-4.01,;2.68,-5.16,;2.2,-6.62,;3.23,-7.77,;2.13,-2.55,;3.59,-2.07,;4.92,-2.84,;6.26,-2.07,;6.26,-.53,;7.59,.24,;7.59,1.78,;8.92,2.55,;9.69,1.21,;8.15,3.88,;10.26,3.32,;10.26,4.86,;11.59,5.63,;12.93,4.86,;12.93,3.32,;11.59,2.55,;4.92,.24,;3.59,-.53,;2.13,-.06,;1.22,-1.3,;-.32,-1.3,)|
Show InChI InChI=1S/C19H15ClN4O5S/c20-13-7-16(18(26)8-17(13)25)24-15-4-3-11(6-14(15)23-19(24)27)9-22-30(28,29)12-2-1-5-21-10-12/h1-8,10,22,25-26H,9H2,(H,23,27)
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n/an/a 5n/an/an/an/an/an/a



University of Edinburgh

Curated by ChEMBL


Assay Description
Inhibition of HSP90alpha (unknown origin)

Bioorg Med Chem 24: 4890-4899 (2016)


Article DOI: 10.1016/j.bmc.2016.07.044
BindingDB Entry DOI: 10.7270/Q21Z47X3
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50542414
PNG
(Reblastatin)
Show SMILES CO[C@H]1CC\C=C(C)\C(=O)Nc2cc(O)c(OC)c(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)\C=C(C)\[C@@H]1OC(N)=O)c2 |c:5,30|
Show InChI InChI=1S/C29H44N2O8/c1-16-11-20-14-21(15-22(32)27(20)38-7)31-28(34)17(2)9-8-10-23(36-5)26(39-29(30)35)19(4)13-18(3)25(33)24(12-16)37-6/h9,13-16,18,23-26,32-33H,8,10-12H2,1-7H3,(H2,30,35)(H,31,34)/b17-9+,19-13+/t16-,18+,23+,24+,25-,26+/m1/s1
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n/an/a 5n/an/an/an/an/an/a



South China Sea Institute of Oceanology

Curated by ChEMBL


Assay Description
Inhibition of HSP90alpha (unknown origin)

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127168
BindingDB Entry DOI: 10.7270/Q2SF30QS
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50008268
PNG
(CHEMBL3234779)
Show SMILES CCNC(=O)c1nnn(c1-c1ccc(CNCC2CCCCC2)cc1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C28H37N5O3/c1-4-30-28(36)26-27(33(32-31-26)23-14-22(18(2)3)24(34)15-25(23)35)21-12-10-20(11-13-21)17-29-16-19-8-6-5-7-9-19/h10-15,18-19,29,34-35H,4-9,16-17H2,1-3H3,(H,30,36)
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n/an/a<5n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay

J Med Chem 57: 2258-74 (2014)


Article DOI: 10.1021/jm401536b
BindingDB Entry DOI: 10.7270/Q2JQ12HR
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50008265
PNG
(CHEMBL3234776)
Show SMILES CCNC(=O)c1nnn(c1-c1ccc(CN2CCC(CC2)N(C)C)cc1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C28H38N6O3/c1-6-29-28(37)26-27(34(31-30-26)23-15-22(18(2)3)24(35)16-25(23)36)20-9-7-19(8-10-20)17-33-13-11-21(12-14-33)32(4)5/h7-10,15-16,18,21,35-36H,6,11-14,17H2,1-5H3,(H,29,37)
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n/an/a<5n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay

J Med Chem 57: 2258-74 (2014)


Article DOI: 10.1021/jm401536b
BindingDB Entry DOI: 10.7270/Q2JQ12HR
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50008253
PNG
(CHEMBL3234764)
Show SMILES CCNC(=O)c1nnn(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C25H31N5O4/c1-4-26-25(33)23-24(18-7-5-17(6-8-18)15-29-9-11-34-12-10-29)30(28-27-23)20-13-19(16(2)3)21(31)14-22(20)32/h5-8,13-14,16,31-32H,4,9-12,15H2,1-3H3,(H,26,33)
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n/an/a<5n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay

J Med Chem 57: 2258-74 (2014)


Article DOI: 10.1021/jm401536b
BindingDB Entry DOI: 10.7270/Q2JQ12HR
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50008258
PNG
(CHEMBL3234769)
Show SMILES CCNC(=O)c1nnn(c1-c1ccc(CN2CCCC2)cc1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C25H31N5O3/c1-4-26-25(33)23-24(18-9-7-17(8-10-18)15-29-11-5-6-12-29)30(28-27-23)20-13-19(16(2)3)21(31)14-22(20)32/h7-10,13-14,16,31-32H,4-6,11-12,15H2,1-3H3,(H,26,33)
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n/an/a<5n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay

J Med Chem 57: 2258-74 (2014)


Article DOI: 10.1021/jm401536b
BindingDB Entry DOI: 10.7270/Q2JQ12HR
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50008262
PNG
(CHEMBL3234773)
Show SMILES CCNC(=O)c1nnn(c1-c1ccc(CN(CC)CCO)cc1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C25H33N5O4/c1-5-26-25(34)23-24(18-9-7-17(8-10-18)15-29(6-2)11-12-31)30(28-27-23)20-13-19(16(3)4)21(32)14-22(20)33/h7-10,13-14,16,31-33H,5-6,11-12,15H2,1-4H3,(H,26,34)
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n/an/a<5n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay

J Med Chem 57: 2258-74 (2014)


Article DOI: 10.1021/jm401536b
BindingDB Entry DOI: 10.7270/Q2JQ12HR
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50008263
PNG
(CHEMBL3234774)
Show SMILES CCNC(=O)c1nnn(c1-c1ccc(CN2CCNCC2)cc1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C25H32N6O3/c1-4-27-25(34)23-24(18-7-5-17(6-8-18)15-30-11-9-26-10-12-30)31(29-28-23)20-13-19(16(2)3)21(32)14-22(20)33/h5-8,13-14,16,26,32-33H,4,9-12,15H2,1-3H3,(H,27,34)
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n/an/a<5n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay

J Med Chem 57: 2258-74 (2014)


Article DOI: 10.1021/jm401536b
BindingDB Entry DOI: 10.7270/Q2JQ12HR
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50008264
PNG
(CHEMBL3234775)
Show SMILES CCNC(=O)c1nnn(c1-c1ccc(CN2CCN(C)CC2)cc1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C26H34N6O3/c1-5-27-26(35)24-25(19-8-6-18(7-9-19)16-31-12-10-30(4)11-13-31)32(29-28-24)21-14-20(17(2)3)22(33)15-23(21)34/h6-9,14-15,17,33-34H,5,10-13,16H2,1-4H3,(H,27,35)
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n/an/a<5n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay

J Med Chem 57: 2258-74 (2014)


Article DOI: 10.1021/jm401536b
BindingDB Entry DOI: 10.7270/Q2JQ12HR
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM20800
PNG
(2-amino-6-halopurine analogue, 20 | 6-chloro-9-[(4...)
Show SMILES COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)
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n/an/a 5.10n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of Hsp90alpha

J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50464556
PNG
(CHEMBL4289811 | US10464907, Compound 21f | US10889...)
Show SMILES CCCNC(=O)c1ccc(CN(C)C(=O)c2cc(C(C)C)c(O)cc2O)cc1
Show InChI InChI=1S/C22H28N2O4/c1-5-10-23-21(27)16-8-6-15(7-9-16)13-24(4)22(28)18-11-17(14(2)3)19(25)12-20(18)26/h6-9,11-12,14,25-26H,5,10,13H2,1-4H3,(H,23,27)
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n/an/a 5.30n/an/an/an/an/an/a



Keimyung University

Curated by ChEMBL


Assay Description
Inhibition of FITC-geldanamycin binding to N-terminal domain of recombinant full-length HSP90alpha (unknown origin) after 16 hrs by fluorescence pola...

Eur J Med Chem 143: 390-401 (2018)


Article DOI: 10.1016/j.ejmech.2017.11.054
BindingDB Entry DOI: 10.7270/Q29C713M
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50464556
PNG
(CHEMBL4289811 | US10464907, Compound 21f | US10889...)
Show SMILES CCCNC(=O)c1ccc(CN(C)C(=O)c2cc(C(C)C)c(O)cc2O)cc1
Show InChI InChI=1S/C22H28N2O4/c1-5-10-23-21(27)16-8-6-15(7-9-16)13-24(4)22(28)18-11-17(14(2)3)19(25)12-20(18)26/h6-9,11-12,14,25-26H,5,10,13H2,1-4H3,(H,23,27)
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n/an/a 5.30n/an/an/an/an/an/a



ONCOZEN CO.. LTD.

US Patent


Assay Description
Endonuclease activity assays were carried out in Black Costar 96-well plates. Each well contained a total volume of 100 μL comprised of: buffer ...

US Patent US10889552 (2021)


BindingDB Entry DOI: 10.7270/Q2WH2T2F
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50450704
PNG
(CHEMBL560895 | SNX-2112)
Show SMILES CC1(C)Cc2c(c(nn2-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)C(F)(F)F)C(=O)C1 |r,wU:18.18,wD:21.22,(-2.35,-2,;-2.38,-.77,;-3.43,-.12,;-1.03,-1.55,;.3,-.77,;.3,.77,;1.76,1.24,;2.66,.02,;1.76,-1.24,;2.24,-2.7,;1.13,-3.76,;1.5,-5.26,;2.98,-5.68,;3.35,-7.18,;4.53,-7.52,;2.46,-8.03,;4.09,-4.62,;5.57,-5.04,;6.68,-3.97,;6.3,-2.47,;7.41,-1.4,;8.89,-1.82,;9.77,-.96,;9.27,-3.32,;8.16,-4.39,;3.72,-3.12,;2.24,2.7,;3.44,2.95,;1.41,3.61,;2.62,3.87,;-1.03,1.55,;-1.03,2.79,;-2.38,.77,)|
Show InChI InChI=1S/C23H27F3N4O3/c1-22(2)10-17-19(18(32)11-22)20(23(24,25)26)29-30(17)13-5-8-15(21(27)33)16(9-13)28-12-3-6-14(31)7-4-12/h5,8-9,12,14,28,31H,3-4,6-7,10-11H2,1-2H3,(H2,27,33)/t12-,14-
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n/an/a 6n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of FITC-GDA binding to human HSP90-alpha incubated for 2 hrs by fluorescence polarization assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01700
BindingDB Entry DOI: 10.7270/Q2125X9Q
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50401337
PNG
(CHEMBL2205244)
Show SMILES COc1c(C)cnc(Cn2cc(-c3ccccc3)c3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C21H20ClN5O/c1-12-9-24-16(13(2)18(12)28-3)11-27-10-15(14-7-5-4-6-8-14)17-19(22)25-21(23)26-20(17)27/h4-10H,11H2,1-3H3,(H2,23,25,26)
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n/an/a 6n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of Hsp90alpha

J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM110218
PNG
(US8618290, 37)
Show SMILES COc1cccc(n1)-c1cc(F)ccc1[C@H]1Cc2nc(N)nc(C)c2C(NOCC[C@H](C)CO)=N1 |r,c:36|
Show InChI InChI=1S/C25H29FN6O3/c1-14(13-33)9-10-35-32-24-23-15(2)28-25(27)31-21(23)12-20(30-24)17-8-7-16(26)11-18(17)19-5-4-6-22(29-19)34-3/h4-8,11,14,20,33H,9-10,12-13H2,1-3H3,(H,30,32)(H2,27,28,31)/t14-,20+/m0/s1
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n/an/a 6n/an/an/an/a7.3n/a



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
An in vitro competition fluorescence polarization assay in which a test compound competes with a fluorescent probe for binding to the binding domain ...

US Patent US8618290 (2013)


BindingDB Entry DOI: 10.7270/Q2D50KM5
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM110227
PNG
(US8618290, 79)
Show SMILES COc1cccc(n1)-c1cc(F)ccc1[C@H]1Cc2nc(N)nc(C)c2C(NOCCCCO)=N1 |r,c:35|
Show InChI InChI=1S/C24H27FN6O3/c1-14-22-20(30-24(26)27-14)13-19(29-23(22)31-34-11-4-3-10-32)16-9-8-15(25)12-17(16)18-6-5-7-21(28-18)33-2/h5-9,12,19,32H,3-4,10-11,13H2,1-2H3,(H,29,31)(H2,26,27,30)/t19-/m1/s1
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n/an/a 6n/an/an/an/a7.3n/a



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
An in vitro competition fluorescence polarization assay in which a test compound competes with a fluorescent probe for binding to the binding domain ...

US Patent US8618290 (2013)


BindingDB Entry DOI: 10.7270/Q2D50KM5
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50464557
PNG
(CHEMBL4279132 | US10464907, Compound 21e | US10889...)
Show SMILES CCNC(=O)c1ccc(CN(C)C(=O)c2cc(C(C)C)c(O)cc2O)cc1
Show InChI InChI=1S/C21H26N2O4/c1-5-22-20(26)15-8-6-14(7-9-15)12-23(4)21(27)17-10-16(13(2)3)18(24)11-19(17)25/h6-11,13,24-25H,5,12H2,1-4H3,(H,22,26)
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n/an/a 6.5n/an/an/an/an/an/a



Keimyung University

Curated by ChEMBL


Assay Description
Inhibition of FITC-geldanamycin binding to N-terminal domain of recombinant full-length HSP90alpha (unknown origin) after 16 hrs by fluorescence pola...

Eur J Med Chem 143: 390-401 (2018)


Article DOI: 10.1016/j.ejmech.2017.11.054
BindingDB Entry DOI: 10.7270/Q29C713M
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50464557
PNG
(CHEMBL4279132 | US10464907, Compound 21e | US10889...)
Show SMILES CCNC(=O)c1ccc(CN(C)C(=O)c2cc(C(C)C)c(O)cc2O)cc1
Show InChI InChI=1S/C21H26N2O4/c1-5-22-20(26)15-8-6-14(7-9-15)12-23(4)21(27)17-10-16(13(2)3)18(24)11-19(17)25/h6-11,13,24-25H,5,12H2,1-4H3,(H,22,26)
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n/an/a 6.5n/an/an/an/an/an/a



ONCOZEN CO.. LTD.

US Patent


Assay Description
Endonuclease activity assays were carried out in Black Costar 96-well plates. Each well contained a total volume of 100 μL comprised of: buffer ...

US Patent US10889552 (2021)


BindingDB Entry DOI: 10.7270/Q2WH2T2F
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50008267
PNG
(CHEMBL3234778)
Show SMILES CCNC(=O)c1nnn(c1-c1ccc(CNC2CCCCC2)cc1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C27H35N5O3/c1-4-28-27(35)25-26(19-12-10-18(11-13-19)16-29-20-8-6-5-7-9-20)32(31-30-25)22-14-21(17(2)3)23(33)15-24(22)34/h10-15,17,20,29,33-34H,4-9,16H2,1-3H3,(H,28,35)
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n/an/a 6.80n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay

J Med Chem 57: 2258-74 (2014)


Article DOI: 10.1021/jm401536b
BindingDB Entry DOI: 10.7270/Q2JQ12HR
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50480378
PNG
(CHEMBL563608)
Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1ccc(C(N)=O)c(N[C@H]2CC[C@H](O)CC2)c1 |r,wU:22.23,wD:25.27,(2.14,2.41,;1.76,1.24,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.35,-2,;-3.43,-.12,;-2.38,.77,;-1.03,1.55,;-1.03,2.79,;.3,.77,;2.24,-2.7,;1.13,-3.76,;1.5,-5.26,;2.98,-5.68,;3.35,-7.18,;4.53,-7.52,;2.46,-8.03,;4.09,-4.62,;5.57,-5.04,;6.68,-3.97,;6.3,-2.47,;7.41,-1.4,;8.89,-1.82,;9.77,-.96,;9.27,-3.32,;8.16,-4.39,;3.72,-3.12,)|
Show InChI InChI=1S/C24H31N3O3/c1-14-13-27(20-11-24(2,3)12-21(29)22(14)20)16-6-9-18(23(25)30)19(10-16)26-15-4-7-17(28)8-5-15/h6,9-10,13,15,17,26,28H,4-5,7-8,11-12H2,1-3H3,(H2,25,30)/t15-,17-
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n/an/a 7n/an/an/an/an/an/a



Serenex Inc

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human A375 cells assessed as pS6 degradation after 24 hrs by high content screening

J Med Chem 52: 4288-305 (2009)


Article DOI: 10.1021/jm900230j
BindingDB Entry DOI: 10.7270/Q2MK6GQJ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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