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Compile Data Set for Download or QSAR

Found 186 hits of kd for UniProtKB: P08238   
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-beta


(Homo sapiens (Human))		BDBM50357454
PNG
(CHEMBL1917878)
Show SMILES O=C(N[C@@H]1c2ccccc2-c2c1cccc2-c1nc2ccncc2[nH]1)c1ccnc2[nH]ccc12 |r|
Show InChI InChI=1S/C27H18N6O/c34-27(18-9-13-30-25-17(18)8-12-29-25)33-24-16-5-2-1-4-15(16)23-19(24)6-3-7-20(23)26-31-21-10-11-28-14-22(21)32-26/h1-14,24H,(H,29,30)(H,31,32)(H,33,34)/t24-/m1/s1
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n/an/an/a 0.350n/an/an/an/an/a



Sanofi-Aventis Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to human Hsp90beta after overnight incubation by fluorescence polarization assay

J Med Chem 54: 7206-19 (2011)


Article DOI: 10.1021/jm200784m
BindingDB Entry DOI: 10.7270/Q2QR4XH4
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM20926
PNG
(5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-N-ethyl-4-...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C26H31N3O5/c1-4-27-26(32)24-23(18-7-5-17(6-8-18)15-29-9-11-33-12-10-29)25(34-28-24)20-13-19(16(2)3)21(30)14-22(20)31/h5-8,13-14,16,30-31H,4,9-12,15H2,1-3H3,(H,27,32)
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n/an/an/a 1.70n/an/an/an/an/a



Vernalis R&D Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to Hsp90 nucleotide binding domain

J Med Chem 53: 7280-6 (2010)


Article DOI: 10.1021/jm100342z
BindingDB Entry DOI: 10.7270/Q25X2956
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein HSP 90-beta


(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/an/a 1.70n/an/an/an/an/a



Vernalis R&D Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to Hsp90 nucleotide binding domain

J Med Chem 53: 7280-6 (2010)


Article DOI: 10.1021/jm100342z
BindingDB Entry DOI: 10.7270/Q25X2956
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM227589
PNG
(Radicicol)
Show SMILES C[C@@H]1C[C@H]2O[C@@H]2\C=C/C=C/C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 |r,c:7,t:9|
Show InChI InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-/t9-,14-,15-/m1/s1
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n/an/an/a 2.20n/an/an/an/an/a



University of Salerno

Curated by ChEMBL


Assay Description
Binding affinity to human Hsp90 by surface plasmon resonance analysis

Eur J Med Chem 65: 464-76 (2013)


Article DOI: 10.1016/j.ejmech.2013.05.016
BindingDB Entry DOI: 10.7270/Q2P2721F
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM50492759
PNG
(CHEMBL2413569)
Show SMILES O=C1c2ccccc2C(=O)c2cc(Cn3cc(COCc4cn(Cc5ccc6C(=O)c7ccccc7C(=O)c6c5)nn4)nn3)ccc12
Show InChI InChI=1S/C36H24N6O5/c43-33-25-5-1-3-7-27(25)35(45)31-13-21(9-11-29(31)33)15-41-17-23(37-39-41)19-47-20-24-18-42(40-38-24)16-22-10-12-30-32(14-22)36(46)28-8-4-2-6-26(28)34(30)44/h1-14,17-18H,15-16,19-20H2
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n/an/an/a 2.80n/an/an/an/an/a



University of Salerno

Curated by ChEMBL


Assay Description
Binding affinity to human Hsp90 by surface plasmon resonance analysis

Eur J Med Chem 65: 464-76 (2013)


Article DOI: 10.1016/j.ejmech.2013.05.016
BindingDB Entry DOI: 10.7270/Q2P2721F
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM50492753
PNG
(CHEMBL2413570)
Show SMILES O=C1N(CCCn2cc(COCc3cn(CCCN4C(=O)c5ccccc5C4=O)nn3)nn2)C(=O)c2ccccc12
Show InChI InChI=1S/C28H26N8O5/c37-25-21-7-1-2-8-22(21)26(38)35(25)13-5-11-33-15-19(29-31-33)17-41-18-20-16-34(32-30-20)12-6-14-36-27(39)23-9-3-4-10-24(23)28(36)40/h1-4,7-10,15-16H,5-6,11-14,17-18H2
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n/an/an/a 3.5n/an/an/an/an/a



University of Salerno

Curated by ChEMBL


Assay Description
Binding affinity to human Hsp90 by surface plasmon resonance analysis

Eur J Med Chem 65: 464-76 (2013)


Article DOI: 10.1016/j.ejmech.2013.05.016
BindingDB Entry DOI: 10.7270/Q2P2721F
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM50492754
PNG
(CHEMBL2413568)
Show SMILES O=C(c1ccccc1)c1ccc(Cn2cc(COCc3cn(Cc4ccc(cc4)C(=O)c4ccccc4)nn3)nn2)cc1
Show InChI InChI=1S/C34H28N6O3/c41-33(27-7-3-1-4-8-27)29-15-11-25(12-16-29)19-39-21-31(35-37-39)23-43-24-32-22-40(38-36-32)20-26-13-17-30(18-14-26)34(42)28-9-5-2-6-10-28/h1-18,21-22H,19-20,23-24H2
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n/an/an/a 3.60n/an/an/an/an/a



University of Salerno

Curated by ChEMBL


Assay Description
Binding affinity to human Hsp90 by surface plasmon resonance analysis

Eur J Med Chem 65: 464-76 (2013)


Article DOI: 10.1016/j.ejmech.2013.05.016
BindingDB Entry DOI: 10.7270/Q2P2721F
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM15359
PNG
((4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-...)
Show SMILES CO[C@H]1C[C@H](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)c2N=CC=C |r,w:16.16,38.39,t:28|
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/h8-12,15-17,19,24-25,27,29,35-37H,1,13-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9?,18-10?,20-15+,33-12?/t17-,19+,24+,25+,27-,29+/m1/s1
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n/an/an/a 7.30n/an/an/an/an/a



Sanofi-Aventis Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to human Hsp90beta after overnight incubation by fluorescence polarization assay

J Med Chem 54: 7206-19 (2011)


Article DOI: 10.1021/jm200784m
BindingDB Entry DOI: 10.7270/Q2QR4XH4
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM50492764
PNG
(CHEMBL2413571)
Show SMILES C(OCc1cn(Cc2cccc3ccccc23)nn1)c1cn(Cc2cccc3ccccc23)nn1
Show InChI InChI=1S/C28H24N6O/c1-3-13-27-21(7-1)9-5-11-23(27)15-33-17-25(29-31-33)19-35-20-26-18-34(32-30-26)16-24-12-6-10-22-8-2-4-14-28(22)24/h1-14,17-18H,15-16,19-20H2
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n/an/an/a 10n/an/an/an/an/a



University of Salerno

Curated by ChEMBL


Assay Description
Binding affinity to human Hsp90 by surface plasmon resonance analysis

Eur J Med Chem 65: 464-76 (2013)


Article DOI: 10.1016/j.ejmech.2013.05.016
BindingDB Entry DOI: 10.7270/Q2P2721F
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM225746
PNG
(hsp90_43)
Show SMILES Oc1cc(O)c(cc1Cl)-n1c2ccc(CNS(=O)(=O)c3ccccc3O)cc2[nH]c1=O |(.22,-4.26,;.7,-2.8,;2.2,-2.48,;2.68,-1.01,;4.19,-.69,;1.65,.13,;.14,-.19,;-.33,-1.65,;-1.84,-1.97,;2.13,1.6,;3.59,2.07,;4.92,1.3,;6.26,2.07,;6.26,3.61,;7.59,4.38,;7.59,5.92,;8.92,6.69,;8.15,8.03,;9.69,5.36,;10.26,7.46,;11.59,6.69,;12.93,7.46,;12.93,9,;11.59,9.77,;10.26,9,;8.92,9.77,;4.92,4.38,;3.59,3.61,;2.13,4.09,;1.22,2.84,;-.32,2.84,)|
Show InChI InChI=1S/C20H16ClN3O6S/c21-12-8-15(18(27)9-17(12)26)24-14-6-5-11(7-13(14)23-20(24)28)10-22-31(29,30)19-4-2-1-3-16(19)25/h1-9,22,25-27H,10H2,(H,23,28)
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D3R
n/an/an/a 10.7n/an/an/an/an/a



D3R



Assay Description
ITC

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM50233854
PNG
(CHEMBL267159 | Carbamic acid (4E,10E)-(8S,9S,12S,1...)
Show SMILES CO[C@H]1CC\C=C\C(=O)Nc2cc(O)cc(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)\C=C(C)\[C@@H]1OC(N)=O)c2 |r,c:27,t:5|
Show InChI InChI=1S/C27H40N2O7/c1-16-10-19-13-20(15-21(30)14-19)29-24(31)9-7-6-8-22(34-4)26(36-27(28)33)18(3)12-17(2)25(32)23(11-16)35-5/h7,9,12-17,22-23,25-26,30,32H,6,8,10-11H2,1-5H3,(H2,28,33)(H,29,31)/b9-7+,18-12+/t16-,17+,22+,23+,25-,26+/m1/s1
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n/an/an/a 16n/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Binding affinity to Hsp90 in human SKBR3 cells

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))		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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D3R
n/an/an/a 26.8n/an/an/an/an/a



D3R



Assay Description
ITC

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM50492762
PNG
(CHEMBL2413565)
Show SMILES C(N(Cc1cn(Cc2ccc3ccccc3c2)nn1)Cc1cn(Cc2ccc3ccccc3c2)nn1)c1cn(Cc2ccc3ccccc3c2)nn1
Show InChI InChI=1S/C42H36N10/c1-4-10-37-19-31(13-16-34(37)7-1)22-50-28-40(43-46-50)25-49(26-41-29-51(47-44-41)23-32-14-17-35-8-2-5-11-38(35)20-32)27-42-30-52(48-45-42)24-33-15-18-36-9-3-6-12-39(36)21-33/h1-21,28-30H,22-27H2
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n/an/an/a 55n/an/an/an/an/a



University of Salerno

Curated by ChEMBL


Assay Description
Binding affinity to human Hsp90 by surface plasmon resonance analysis

Eur J Med Chem 65: 464-76 (2013)


Article DOI: 10.1016/j.ejmech.2013.05.016
BindingDB Entry DOI: 10.7270/Q2P2721F
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM225719
PNG
(hsp90_12)
Show SMILES CCCc1cc(c(O)cc1O)-n1c2ccccc2[nH]c1=O |(-3.82,-7.9,;-2.31,-7.58,;-1.84,-6.12,;-.33,-5.8,;.14,-4.33,;1.65,-4.01,;2.68,-5.16,;4.19,-4.84,;2.2,-6.62,;.7,-6.94,;.22,-8.41,;2.13,-2.55,;3.59,-2.07,;4.92,-2.84,;6.26,-2.07,;6.26,-.53,;4.92,.24,;3.59,-.53,;2.13,-.06,;1.22,-1.3,;-.32,-1.3,)|
Show InChI InChI=1S/C16H16N2O3/c1-2-5-10-8-13(15(20)9-14(10)19)18-12-7-4-3-6-11(12)17-16(18)21/h3-4,6-9,19-20H,2,5H2,1H3,(H,17,21)
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D3R
n/an/an/a 68.6n/an/an/an/an/a



D3R



Assay Description
ITC

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM225744
PNG
(hsp90_40)
Show SMILES CCc1cc(c(O)cc1O)-n1c2ccccc2[nH]c1=O |(-2.31,-7.58,;-1.84,-6.12,;-.33,-5.8,;.14,-4.33,;1.65,-4.01,;2.68,-5.16,;4.19,-4.84,;2.2,-6.62,;.7,-6.94,;.22,-8.41,;2.13,-2.55,;3.59,-2.07,;4.92,-2.84,;6.26,-2.07,;6.26,-.53,;4.92,.24,;3.59,-.53,;2.13,-.06,;1.22,-1.3,;-.32,-1.3,)|
Show InChI InChI=1S/C15H14N2O3/c1-2-9-7-12(14(19)8-13(9)18)17-11-6-4-3-5-10(11)16-15(17)20/h3-8,18-19H,2H2,1H3,(H,16,20)
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PDB
D3R
n/an/an/a 69n/an/an/an/an/a



D3R



Assay Description
ITC

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM50492756
PNG
(CHEMBL2413566)
Show SMILES C(N(Cc1cn(Cc2ccc(cc2)-c2ccccc2)nn1)Cc1cn(Cc2ccc(cc2)-c2ccccc2)nn1)c1cn(Cc2ccc(cc2)-c2ccccc2)nn1
Show InChI InChI=1S/C48H42N10/c1-4-10-40(11-5-1)43-22-16-37(17-23-43)28-56-34-46(49-52-56)31-55(32-47-35-57(53-50-47)29-38-18-24-44(25-19-38)41-12-6-2-7-13-41)33-48-36-58(54-51-48)30-39-20-26-45(27-21-39)42-14-8-3-9-15-42/h1-27,34-36H,28-33H2
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n/an/an/a 72n/an/an/an/an/a



University of Salerno

Curated by ChEMBL


Assay Description
Binding affinity to human Hsp90 by surface plasmon resonance analysis

Eur J Med Chem 65: 464-76 (2013)


Article DOI: 10.1016/j.ejmech.2013.05.016
BindingDB Entry DOI: 10.7270/Q2P2721F
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM50492755
PNG
(CHEMBL2413587)
Show SMILES C(CCc1cn(Cc2ccc3ccccc3c2)nn1)Cc1cn(Cc2ccc3ccccc3c2)nn1
Show InChI InChI=1S/C30H28N6/c1-3-9-27-17-23(13-15-25(27)7-1)19-35-21-29(31-33-35)11-5-6-12-30-22-36(34-32-30)20-24-14-16-26-8-2-4-10-28(26)18-24/h1-4,7-10,13-18,21-22H,5-6,11-12,19-20H2
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n/an/an/a 84n/an/an/an/an/a



University of Salerno

Curated by ChEMBL


Assay Description
Binding affinity to human Hsp90 by surface plasmon resonance analysis

Eur J Med Chem 65: 464-76 (2013)


Article DOI: 10.1016/j.ejmech.2013.05.016
BindingDB Entry DOI: 10.7270/Q2P2721F
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM50492757
PNG
(CHEMBL2413581)
Show SMILES O=C1N(CCCn2cc(CN(Cc3cn(CCCN4C(=O)c5ccccc5C4=O)nn3)Cc3cn(CCCN4C(=O)c5ccccc5C4=O)nn3)nn2)C(=O)c2ccccc12
Show InChI InChI=1S/C42H39N13O6/c56-37-31-10-1-2-11-32(31)38(57)53(37)19-7-16-50-25-28(43-46-50)22-49(23-29-26-51(47-44-29)17-8-20-54-39(58)33-12-3-4-13-34(33)40(54)59)24-30-27-52(48-45-30)18-9-21-55-41(60)35-14-5-6-15-36(35)42(55)61/h1-6,10-15,25-27H,7-9,16-24H2
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n/an/an/a 89n/an/an/an/an/a



University of Salerno

Curated by ChEMBL


Assay Description
Binding affinity to human Hsp90 by surface plasmon resonance analysis

Eur J Med Chem 65: 464-76 (2013)


Article DOI: 10.1016/j.ejmech.2013.05.016
BindingDB Entry DOI: 10.7270/Q2P2721F
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM50030868
PNG
((8S,9S,12S,13R,14S,16R)-19-amino-13-hydroxy-8,14-d...)
Show SMILES CO[C@H]1CC(C)=Cc2c(N)c(O)cc(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)c2O |r,w:20.19,17.17,6.6,t:31|
Show InChI InChI=1S/C28H39N3O8/c1-14-10-18-23(29)20(32)13-19(25(18)34)31-27(35)15(2)8-7-9-21(37-5)26(39-28(30)36)17(4)12-16(3)24(33)22(11-14)38-6/h7-10,12-13,16,21-22,24,26,32-34H,11,29H2,1-6H3,(H2,30,36)(H,31,35)/b9-7?,14-10?,15-8?,17-12+/t16-,21-,22-,24+,26-/m0/s1
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n/an/an/a 100n/an/an/an/an/a



Kosan Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant HSP90

J Med Chem 52: 3265-73 (2009)


Article DOI: 10.1021/jm900098v
BindingDB Entry DOI: 10.7270/Q2V40W5R
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM50492758
PNG
(CHEMBL2413580)
Show SMILES O=C1c2ccccc2C(=O)c2cc(Cn3cc(CN(Cc4cn(Cc5ccc6C(=O)c7ccccc7C(=O)c6c5)nn4)Cc4cn(Cc5ccc6C(=O)c7ccccc7C(=O)c6c5)nn4)nn3)ccc12
Show InChI InChI=1S/C54H36N10O6/c65-49-37-7-1-4-10-40(37)52(68)46-19-31(13-16-43(46)49)22-62-28-34(55-58-62)25-61(26-35-29-63(59-56-35)23-32-14-17-44-47(20-32)53(69)41-11-5-2-8-38(41)50(44)66)27-36-30-64(60-57-36)24-33-15-18-45-48(21-33)54(70)42-12-6-3-9-39(42)51(45)67/h1-21,28-30H,22-27H2
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n/an/an/a 107n/an/an/an/an/a



University of Salerno

Curated by ChEMBL


Assay Description
Binding affinity to human Hsp90 by surface plasmon resonance analysis

Eur J Med Chem 65: 464-76 (2013)


Article DOI: 10.1016/j.ejmech.2013.05.016
BindingDB Entry DOI: 10.7270/Q2P2721F
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM483525
PNG
(US10927076, Compound KUNB22)
Show SMILES CC(C)c1cc(C(=O)N2Cc3ccccc3C2)c(O)c2C(=O)CCc12
Show InChI InChI=1S/C21H21NO3/c1-12(2)16-9-17(20(24)19-15(16)7-8-18(19)23)21(25)22-10-13-5-3-4-6-14(13)11-22/h3-6,9,12,24H,7-8,10-11H2,1-2H3
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n/an/an/a 110n/an/an/an/an/a



University of Kansas

US Patent


Assay Description
Assay was performed in 96-well format in black, flat bottom plates (Santa Cruz Biotechnology) with a final volume of 100 μL. 25 μL of assay...

US Patent US10927076 (2021)


BindingDB Entry DOI: 10.7270/Q2F192T0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM225743
PNG
(hsp90_38)
Show SMILES CC(C)c1ccc(cc1)S(=O)(=O)NCc1ccc2n(-c3cc(Cl)c(O)cc3O)c(=O)[nH]c2c1 |(14.26,11.31,;14.26,9.77,;15.59,9,;12.93,9,;12.93,7.46,;11.59,6.69,;10.26,7.46,;10.26,9,;11.59,9.77,;8.92,6.69,;8.15,8.03,;9.69,5.36,;7.59,5.92,;7.59,4.38,;6.26,3.61,;6.26,2.07,;4.92,1.3,;3.59,2.07,;2.13,1.6,;1.65,.13,;2.68,-1.01,;2.2,-2.48,;3.23,-3.62,;.7,-2.8,;.22,-4.26,;-.33,-1.65,;.14,-.19,;-.89,.96,;1.22,2.84,;-.32,2.84,;2.13,4.09,;3.59,3.61,;4.92,4.38,)|
Show InChI InChI=1S/C23H22ClN3O5S/c1-13(2)15-4-6-16(7-5-15)33(31,32)25-12-14-3-8-19-18(9-14)26-23(30)27(19)20-10-17(24)21(28)11-22(20)29/h3-11,13,25,28-29H,12H2,1-2H3,(H,26,30)
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D3R
n/an/an/a 115n/an/an/an/an/a



D3R



Assay Description
ITC

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM225719
PNG
(hsp90_12)
Show SMILES CCCc1cc(c(O)cc1O)-n1c2ccccc2[nH]c1=O |(-3.82,-7.9,;-2.31,-7.58,;-1.84,-6.12,;-.33,-5.8,;.14,-4.33,;1.65,-4.01,;2.68,-5.16,;4.19,-4.84,;2.2,-6.62,;.7,-6.94,;.22,-8.41,;2.13,-2.55,;3.59,-2.07,;4.92,-2.84,;6.26,-2.07,;6.26,-.53,;4.92,.24,;3.59,-.53,;2.13,-.06,;1.22,-1.3,;-.32,-1.3,)|
Show InChI InChI=1S/C16H16N2O3/c1-2-5-10-8-13(15(20)9-14(10)19)18-12-7-4-3-6-11(12)17-16(18)21/h3-4,6-9,19-20H,2,5H2,1H3,(H,17,21)
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n/an/an/a 123n/an/an/an/an/a



D3R



Assay Description
Thermofluor Assay

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM50492765
PNG
(CHEMBL2413579)
Show SMILES O=C(c1ccccc1)c1ccc(Cn2cc(CN(Cc3cn(Cc4ccc(cc4)C(=O)c4ccccc4)nn3)Cc3cn(Cc4ccc(cc4)C(=O)c4ccccc4)nn3)nn2)cc1
Show InChI InChI=1S/C51H42N10O3/c62-49(40-10-4-1-5-11-40)43-22-16-37(17-23-43)28-59-34-46(52-55-59)31-58(32-47-35-60(56-53-47)29-38-18-24-44(25-19-38)50(63)41-12-6-2-7-13-41)33-48-36-61(57-54-48)30-39-20-26-45(27-21-39)51(64)42-14-8-3-9-15-42/h1-27,34-36H,28-33H2
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n/an/an/a 151n/an/an/an/an/a



University of Salerno

Curated by ChEMBL


Assay Description
Binding affinity to human Hsp90 by surface plasmon resonance analysis

Eur J Med Chem 65: 464-76 (2013)


Article DOI: 10.1016/j.ejmech.2013.05.016
BindingDB Entry DOI: 10.7270/Q2P2721F
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM50008059
PNG
(CHEBI:5292 | GELDANAMYCIN)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(OC)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:7,21,t:13,19,32|
Show InChI InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9+,18-13+/t15-,17+,22+,23+,24-,26+/m1/s1
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n/an/an/a 152n/an/an/an/an/a



University of Geneva

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal FLAG-tagged human recombinant HSP90beta expressed in Escherichia coli BL21(DE3) by microscale thermophoresis assay

J Med Chem 57: 2524-35 (2014)


Article DOI: 10.1021/jm401801t
BindingDB Entry DOI: 10.7270/Q2XW4MBD
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM50008059
PNG
(CHEBI:5292 | GELDANAMYCIN)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(OC)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:7,21,t:13,19,32|
Show InChI InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9+,18-13+/t15-,17+,22+,23+,24-,26+/m1/s1
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n/an/an/a 158n/an/an/an/an/a



Universit£ de Gen£ve

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human Hsp90 beta expressed in Escherichia coli BL21(DE3) pLysS by microscale thermophoresis assay

J Med Chem 59: 6344-52 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00591
BindingDB Entry DOI: 10.7270/Q2T43XKC
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM225744
PNG
(hsp90_40)
Show SMILES CCc1cc(c(O)cc1O)-n1c2ccccc2[nH]c1=O |(-2.31,-7.58,;-1.84,-6.12,;-.33,-5.8,;.14,-4.33,;1.65,-4.01,;2.68,-5.16,;4.19,-4.84,;2.2,-6.62,;.7,-6.94,;.22,-8.41,;2.13,-2.55,;3.59,-2.07,;4.92,-2.84,;6.26,-2.07,;6.26,-.53,;4.92,.24,;3.59,-.53,;2.13,-.06,;1.22,-1.3,;-.32,-1.3,)|
Show InChI InChI=1S/C15H14N2O3/c1-2-9-7-12(14(19)8-13(9)18)17-11-6-4-3-5-10(11)16-15(17)20/h3-8,18-19H,2H2,1H3,(H,16,20)
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D3R
n/an/an/a 165n/an/an/an/an/a



D3R



Assay Description
Thermofluor Assay

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM225746
PNG
(hsp90_43)
Show SMILES Oc1cc(O)c(cc1Cl)-n1c2ccc(CNS(=O)(=O)c3ccccc3O)cc2[nH]c1=O |(.22,-4.26,;.7,-2.8,;2.2,-2.48,;2.68,-1.01,;4.19,-.69,;1.65,.13,;.14,-.19,;-.33,-1.65,;-1.84,-1.97,;2.13,1.6,;3.59,2.07,;4.92,1.3,;6.26,2.07,;6.26,3.61,;7.59,4.38,;7.59,5.92,;8.92,6.69,;8.15,8.03,;9.69,5.36,;10.26,7.46,;11.59,6.69,;12.93,7.46,;12.93,9,;11.59,9.77,;10.26,9,;8.92,9.77,;4.92,4.38,;3.59,3.61,;2.13,4.09,;1.22,2.84,;-.32,2.84,)|
Show InChI InChI=1S/C20H16ClN3O6S/c21-12-8-15(18(27)9-17(12)26)24-14-6-5-11(7-13(14)23-20(24)28)10-22-31(29,30)19-4-2-1-3-16(19)25/h1-9,22,25-27H,10H2,(H,23,28)
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D3R
n/an/an/a 172n/an/an/an/an/a



D3R



Assay Description
Thermofluor Assay

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM50526863
PNG
(CHEMBL4474770)
Show SMILES CC(C)c1cc(C(=O)N2Cc3ccccc3C2)c(O)c2cnoc12
Show InChI InChI=1S/C19H18N2O3/c1-11(2)14-7-15(17(22)16-8-20-24-18(14)16)19(23)21-9-12-5-3-4-6-13(12)10-21/h3-8,11,22H,9-10H2,1-2H3
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n/an/an/a 180n/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from HSP90beta (unknown origin) after 24 hrs by fluorescence polarization assay

J Med Chem 63: 1798-1822 (2020)


Article DOI: 10.1021/acs.jmedchem.9b00940
BindingDB Entry DOI: 10.7270/Q23X8B3C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM483524
PNG
(US10927076, Compound KUNB31a)
Show SMILES CC(C)c1cc(C(=O)N2Cc3ccccc3C2)c(O)c2oncc12
Show InChI InChI=1S/C19H18N2O3/c1-11(2)14-7-15(17(22)18-16(14)8-20-24-18)19(23)21-9-12-5-3-4-6-13(12)10-21/h3-8,11,22H,9-10H2,1-2H3
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US Patent
n/an/an/a 180n/an/an/an/an/a



University of Kansas

US Patent


Assay Description
Assay was performed in 96-well format in black, flat bottom plates (Santa Cruz Biotechnology) with a final volume of 100 μL. 25 μL of assay...

US Patent US10927076 (2021)


BindingDB Entry DOI: 10.7270/Q2F192T0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM50526863
PNG
(CHEMBL4474770)
Show SMILES CC(C)c1cc(C(=O)N2Cc3ccccc3C2)c(O)c2cnoc12
Show InChI InChI=1S/C19H18N2O3/c1-11(2)14-7-15(17(22)16-8-20-24-18(14)16)19(23)21-9-12-5-3-4-6-13(12)10-21/h3-8,11,22H,9-10H2,1-2H3
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n/an/an/a 180n/an/an/an/an/a


TBA

Assay Description
Binding affinity to HSP90-beta (unknown origin)

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01700
BindingDB Entry DOI: 10.7270/Q2125X9Q
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM36528
PNG
(3-benzyl-1-ethyl-6-methyl-1H,5H,6H,7H-pyrimido[5,4...)
Show SMILES CCn1nc(Cc2ccccc2)nc2c1nc(=O)n(C)c2=O
Show InChI InChI=1S/C15H15N5O2/c1-3-20-13-12(14(21)19(2)15(22)17-13)16-11(18-20)9-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3
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n/an/an/a 182n/an/an/an/an/a



Yale University



Assay Description
AlphaScreen technology based high-throughput (ALPHA) assay is used to identify inhibitors of Hsp90-TPR2A interaction.

ACS Chem Biol 3: 645-54 (2008)


Article DOI: 10.1021/cb800162x
BindingDB Entry DOI: 10.7270/Q22N50N6
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM50492760
PNG
(CHEMBL2413586)
Show SMILES C(CCc1cn(Cc2cccc3ccccc23)nn1)Cc1cn(Cc2cccc3ccccc23)nn1
Show InChI InChI=1S/C30H28N6/c1-5-17-29-23(9-1)11-7-13-25(29)19-35-21-27(31-33-35)15-3-4-16-28-22-36(34-32-28)20-26-14-8-12-24-10-2-6-18-30(24)26/h1-2,5-14,17-18,21-22H,3-4,15-16,19-20H2
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n/an/an/a 191n/an/an/an/an/a



University of Salerno

Curated by ChEMBL


Assay Description
Binding affinity to human Hsp90 by surface plasmon resonance analysis

Eur J Med Chem 65: 464-76 (2013)


Article DOI: 10.1016/j.ejmech.2013.05.016
BindingDB Entry DOI: 10.7270/Q2P2721F
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM50492761
PNG
(CHEMBL2413582)
Show SMILES C(N(Cc1cn(Cc2cccc3ccccc23)nn1)Cc1cn(Cc2cccc3ccccc23)nn1)c1cn(Cc2cccc3ccccc23)nn1
Show InChI InChI=1S/C42H36N10/c1-4-19-40-31(10-1)13-7-16-34(40)22-50-28-37(43-46-50)25-49(26-38-29-51(47-44-38)23-35-17-8-14-32-11-2-5-20-41(32)35)27-39-30-52(48-45-39)24-36-18-9-15-33-12-3-6-21-42(33)36/h1-21,28-30H,22-27H2
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n/an/an/a 201n/an/an/an/an/a



University of Salerno

Curated by ChEMBL


Assay Description
Binding affinity to human Hsp90 by surface plasmon resonance analysis

Eur J Med Chem 65: 464-76 (2013)


Article DOI: 10.1016/j.ejmech.2013.05.016
BindingDB Entry DOI: 10.7270/Q2P2721F
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM34905
PNG
(1,6-dimethyl-3-propyl-pyrimido[5,4-e][1,2,4]triazi...)
Show SMILES CCCc1nn(C)c2nc(=O)n(C)c(=O)c2n1
Show InChI InChI=1S/C10H13N5O2/c1-4-5-6-11-7-8(15(3)13-6)12-10(17)14(2)9(7)16/h4-5H2,1-3H3
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n/an/an/a 202n/an/an/a8.0n/a



Yale University



Assay Description
A fluorescence polarization (FP) assay monitor the fluorescein-labeled C-terminal Hsp90 peptide-TPRA interaction. FP assay will also confirm binding...

ACS Chem Biol 3: 645-54 (2008)


Article DOI: 10.1021/cb800162x
BindingDB Entry DOI: 10.7270/Q22N50N6
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM225743
PNG
(hsp90_38)
Show SMILES CC(C)c1ccc(cc1)S(=O)(=O)NCc1ccc2n(-c3cc(Cl)c(O)cc3O)c(=O)[nH]c2c1 |(14.26,11.31,;14.26,9.77,;15.59,9,;12.93,9,;12.93,7.46,;11.59,6.69,;10.26,7.46,;10.26,9,;11.59,9.77,;8.92,6.69,;8.15,8.03,;9.69,5.36,;7.59,5.92,;7.59,4.38,;6.26,3.61,;6.26,2.07,;4.92,1.3,;3.59,2.07,;2.13,1.6,;1.65,.13,;2.68,-1.01,;2.2,-2.48,;3.23,-3.62,;.7,-2.8,;.22,-4.26,;-.33,-1.65,;.14,-.19,;-.89,.96,;1.22,2.84,;-.32,2.84,;2.13,4.09,;3.59,3.61,;4.92,4.38,)|
Show InChI InChI=1S/C23H22ClN3O5S/c1-13(2)15-4-6-16(7-5-15)33(31,32)25-12-14-3-8-19-18(9-14)26-23(30)27(19)20-10-17(24)21(28)11-22(20)29/h3-11,13,25,28-29H,12H2,1-2H3,(H,26,30)
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D3R
n/an/an/a 225n/an/an/an/an/a



D3R



Assay Description
Thermofluor Assay

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM50492763
PNG
(CHEMBL2413573)
Show SMILES C(OCc1cn(Cc2ccc(cc2)-c2ccccc2)nn1)c1cn(Cc2ccc(cc2)-c2ccccc2)nn1
Show InChI InChI=1S/C32H28N6O/c1-3-7-27(8-4-1)29-15-11-25(12-16-29)19-37-21-31(33-35-37)23-39-24-32-22-38(36-34-32)20-26-13-17-30(18-14-26)28-9-5-2-6-10-28/h1-18,21-22H,19-20,23-24H2
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n/an/an/a 237n/an/an/an/an/a



University of Salerno

Curated by ChEMBL


Assay Description
Binding affinity to human Hsp90 by surface plasmon resonance analysis

Eur J Med Chem 65: 464-76 (2013)


Article DOI: 10.1016/j.ejmech.2013.05.016
BindingDB Entry DOI: 10.7270/Q2P2721F
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM483511
PNG
(US10927076, Compound Table2.CHO)
Show SMILES CC(C)c1cc(C(=O)N2Cc3ccccc3C2)c(O)cc1C=O
Show InChI InChI=1S/C19H19NO3/c1-12(2)16-8-17(18(22)7-15(16)11-21)19(23)20-9-13-5-3-4-6-14(13)10-20/h3-8,11-12,22H,9-10H2,1-2H3
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n/an/an/a 240n/an/an/an/an/a



University of Kansas

US Patent


Assay Description
Assay was performed in 96-well format in black, flat bottom plates (Santa Cruz Biotechnology) with a final volume of 100 μL. 25 μL of assay...

US Patent US10927076 (2021)


BindingDB Entry DOI: 10.7270/Q2F192T0
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM50161651
PNG
(4-(1H-IMIDAZOL-4-YL)-3-(5-ETHYL-2,4-DIHYDROXY-PHEN...)
Show SMILES CCc1cc(-c2n[nH]cc2-c2c[nH]cn2)c(O)cc1O
Show InChI InChI=1S/C14H14N4O2/c1-2-8-3-9(13(20)4-12(8)19)14-10(5-17-18-14)11-6-15-7-16-11/h3-7,19-20H,2H2,1H3,(H,15,16)(H,17,18)
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n/an/an/a 280n/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 by surface plasmon resonance 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		3D
3D Structure (crystal)
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM483530
PNG
(US10927076, Compound KUNB28)
Show SMILES CC(C)c1cc(C(=O)N2Cc3ccccc3C2)c(O)c2C(=O)C(C)Cc12
Show InChI InChI=1S/C22H23NO3/c1-12(2)16-9-18(21(25)19-17(16)8-13(3)20(19)24)22(26)23-10-14-6-4-5-7-15(14)11-23/h4-7,9,12-13,25H,8,10-11H2,1-3H3
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n/an/an/a 295n/an/an/an/an/a



University of Kansas

US Patent


Assay Description
Assay was performed in 96-well format in black, flat bottom plates (Santa Cruz Biotechnology) with a final volume of 100 μL. 25 μL of assay...

US Patent US10927076 (2021)


BindingDB Entry DOI: 10.7270/Q2F192T0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM31044
PNG
(1-Ethyl-6-methyl-3-thiophen-2-yl-1H-pyrimido[5,4-e...)
Show SMILES CCn1nc(nc2c1nc(=O)n(C)c2=O)-c1cccs1
Show InChI InChI=1S/C12H11N5O2S/c1-3-17-10-8(11(18)16(2)12(19)14-10)13-9(15-17)7-5-4-6-20-7/h4-6H,3H2,1-2H3
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n/an/an/a 308n/an/an/a8.0n/a



Yale University



Assay Description
A fluorescence polarization (FP) assay monitor the fluorescein-labeled C-terminal Hsp90 peptide-TPRA interaction. FP assay will also confirm binding...

ACS Chem Biol 3: 645-54 (2008)


Article DOI: 10.1021/cb800162x
BindingDB Entry DOI: 10.7270/Q22N50N6
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM50249907
PNG
((4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-amino-8,13,14...)
Show SMILES CO[C@H]1CC(C)=Cc2c(N)c(O)cc(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1OC)c2O |r,w:20.19,17.17,6.6,t:31|
Show InChI InChI=1S/C29H41N3O8/c1-15-11-19-24(30)21(33)14-20(25(19)34)32-28(35)16(2)9-8-10-22(37-5)27(40-29(31)36)18(4)13-17(3)26(39-7)23(12-15)38-6/h8-11,13-14,17,22-23,26-27,33-34H,12,30H2,1-7H3,(H2,31,36)(H,32,35)/b10-8?,15-11?,16-9?,18-13+/t17-,22-,23-,26+,27-/m0/s1
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n/an/an/a 320n/an/an/an/an/a



Kosan Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant HSP90

J Med Chem 52: 3265-73 (2009)


Article DOI: 10.1021/jm900098v
BindingDB Entry DOI: 10.7270/Q2V40W5R
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM483533
PNG
(US10927076, Compound KUNB25)
Show SMILES CC(C)c1cc(C(=O)N2Cc3ccccc3C2)c(O)c2C(=O)NCc12
Show InChI InChI=1S/C20H20N2O3/c1-11(2)14-7-15(18(23)17-16(14)8-21-19(17)24)20(25)22-9-12-5-3-4-6-13(12)10-22/h3-7,11,23H,8-10H2,1-2H3,(H,21,24)
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n/an/an/a 330n/an/an/an/an/a



University of Kansas

US Patent


Assay Description
Assay was performed in 96-well format in black, flat bottom plates (Santa Cruz Biotechnology) with a final volume of 100 μL. 25 μL of assay...

US Patent US10927076 (2021)


BindingDB Entry DOI: 10.7270/Q2F192T0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM31040
PNG
(1-Ethyl-6-methyl-3-phenyl-1H-pyrimido[5,4-e][1,2,4...)
Show SMILES CCn1nc(nc2c1nc(=O)n(C)c2=O)-c1ccccc1
Show InChI InChI=1S/C14H13N5O2/c1-3-19-12-10(13(20)18(2)14(21)16-12)15-11(17-19)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
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n/an/an/a 360n/an/an/an/an/a



Yale University



Assay Description
AlphaScreen technology based high-throughput (ALPHA) assay is used to identify inhibitors of Hsp90-TPR2A interaction.

ACS Chem Biol 3: 645-54 (2008)


Article DOI: 10.1021/cb800162x
BindingDB Entry DOI: 10.7270/Q22N50N6
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM31044
PNG
(1-Ethyl-6-methyl-3-thiophen-2-yl-1H-pyrimido[5,4-e...)
Show SMILES CCn1nc(nc2c1nc(=O)n(C)c2=O)-c1cccs1
Show InChI InChI=1S/C12H11N5O2S/c1-3-17-10-8(11(18)16(2)12(19)14-10)13-9(15-17)7-5-4-6-20-7/h4-6H,3H2,1-2H3
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n/an/an/a 365n/an/an/an/an/a



Yale University



Assay Description
AlphaScreen technology based high-throughput (ALPHA) assay is used to identify inhibitors of Hsp90-TPR2A interaction.

ACS Chem Biol 3: 645-54 (2008)


Article DOI: 10.1021/cb800162x
BindingDB Entry DOI: 10.7270/Q22N50N6
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM34671
PNG
(1,3,6-Trimethyl-1H-pyrimido[5,4-e][1,2,4]triazine-...)
Show SMILES Cc1nn(C)c2nc(=O)n(C)c(=O)c2n1
Show InChI InChI=1S/C8H9N5O2/c1-4-9-5-6(13(3)11-4)10-8(15)12(2)7(5)14/h1-3H3
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n/an/an/a 365n/an/an/a8.0n/a



Yale University



Assay Description
A fluorescence polarization (FP) assay monitor the fluorescein-labeled C-terminal Hsp90 peptide-TPRA interaction. FP assay will also confirm binding...

ACS Chem Biol 3: 645-54 (2008)


Article DOI: 10.1021/cb800162x
BindingDB Entry DOI: 10.7270/Q22N50N6
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM483515
PNG
(US10927076, Compound Table2.CONH2)
Show SMILES CC(C)c1cc(C(=O)N2Cc3ccccc3C2)c(O)cc1C(N)=O
Show InChI InChI=1S/C19H20N2O3/c1-11(2)14-7-16(17(22)8-15(14)18(20)23)19(24)21-9-12-5-3-4-6-13(12)10-21/h3-8,11,22H,9-10H2,1-2H3,(H2,20,23)
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n/an/an/a 370n/an/an/an/an/a



University of Kansas

US Patent


Assay Description
Assay was performed in 96-well format in black, flat bottom plates (Santa Cruz Biotechnology) with a final volume of 100 μL. 25 μL of assay...

US Patent US10927076 (2021)


BindingDB Entry DOI: 10.7270/Q2F192T0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(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/an/a 376n/an/an/an/an/a



D3R



Assay Description
Thermofluor Assay

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM225782
PNG
(hsp90_73)
Show SMILES Cc1cc(nc(N)n1)-c1ccc(cc1Cl)N(=O)=O
Show InChI InChI=1S/C11H9ClN4O2/c1-6-4-10(15-11(13)14-6)8-3-2-7(16(17)18)5-9(8)12/h2-5H,1H3,(H2,13,14,15)
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n/an/an/a 393n/an/an/an/an/a



D3R



Assay Description
ITC

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM50249913
PNG
((8S,9S,12S,13R,14S,16R)-19-(2-(azetidin-1-yl)ethyl...)
Show SMILES CO[C@H]1C[C@H](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)c2N=CCN1CCC1 |r,w:17.16,14.14,38.39,t:28|
Show InChI InChI=1S/C33H48N4O8/c1-19-15-23-28(35-11-14-37-12-8-13-37)25(38)18-24(30(23)40)36-32(41)20(2)9-7-10-26(43-5)31(45-33(34)42)22(4)17-21(3)29(39)27(16-19)44-6/h7,9-11,17-19,21,26-27,29,31,38-40H,8,12-16H2,1-6H3,(H2,34,42)(H,36,41)/b10-7?,20-9?,22-17+,35-11?/t19-,21+,26+,27+,29-,31+/m1/s1
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n/an/an/a 400n/an/an/an/an/a



Kosan Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant HSP90

J Med Chem 52: 3265-73 (2009)


Article DOI: 10.1021/jm900098v
BindingDB Entry DOI: 10.7270/Q2V40W5R
More data for this
Ligand-Target Pair
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