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Compile Data Set for Download or QSAR

Found 1060 hits of ic50 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 90 (Hsp90)


(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
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50379853
PNG
(CHEMBL2011854)
Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1ccc2c(C)nc(N)nc2c1
Show InChI InChI=1S/C20H22N4O/c1-11-10-24(16-8-20(3,4)9-17(25)18(11)16)13-5-6-14-12(2)22-19(21)23-15(14)7-13/h5-7,10H,8-9H2,1-4H3,(H2,21,22,23)
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n/an/a 4n/an/an/an/an/an/a



Serenex Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90-mediated Her2 degradation in human AU565 cells after 24 hrs by ELISA


Bioorg Med Chem Lett 22: 2550-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.137
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50249943
PNG
(11-O-(Hydrzinocarbonyl)-17-[2-(dimethylamino)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]1OC(O)=NN)cc(O)c2N=CCN(C)C |r,w:17.16,14.14,36.37,42.43,t:28|
Show InChI InChI=1S/C33H50N6O9/c1-18-14-22-27(36-12-13-39(5)6)24(40)17-23(28(22)41)37-31(42)19(2)10-9-11-25(45-7)29(47-32(34)43)20(3)16-21(4)30(26(15-18)46-8)48-33(44)38-35/h9-12,16-18,21,25-26,29-30,40-41H,13-15,35H2,1-8H3,(H2,34,43)(H,37,42)(H,38,44)/b11-9?,19-10?,20-16+,36-12?/t18-,21+,25+,26+,29+,30-/m1/s1
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n/an/a 5n/an/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
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50379853
PNG
(CHEMBL2011854)
Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1ccc2c(C)nc(N)nc2c1
Show InChI InChI=1S/C20H22N4O/c1-11-10-24(16-8-20(3,4)9-17(25)18(11)16)13-5-6-14-12(2)22-19(21)23-15(14)7-13/h5-7,10H,8-9H2,1-4H3,(H2,21,22,23)
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n/an/a 5n/an/an/an/an/an/a



Serenex Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90 in human A375 cells assessed as induction of HSP70 synthesis after 24 hrs by TRITC assay


Bioorg Med Chem Lett 22: 2550-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.137
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(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/a 5.22n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1


D3R 408: (2016)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50361691
PNG
(CHEMBL1940934)
Show SMILES CCNC(=O)c1noc(c1NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1)-c1cc(C(C)C)c(O)cc1O |r,wU:13.13,wD:16.17,(26.07,-47.21,;24.53,-47.2,;23.76,-45.87,;22.22,-45.86,;21.56,-44.47,;21.35,-47.13,;21.87,-48.58,;20.65,-49.52,;19.38,-48.65,;19.81,-47.18,;18.87,-45.96,;17.34,-45.92,;16.54,-47.24,;16.59,-44.57,;15.05,-44.55,;14.31,-43.19,;15.12,-41.87,;14.38,-40.52,;12.84,-40.48,;12.03,-41.79,;13.52,-42.19,;12.43,-43.27,;10.5,-41.75,;9.77,-40.4,;8.23,-40.36,;7.42,-41.67,;5.88,-41.63,;8.17,-43.03,;9.7,-43.06,;16.66,-41.91,;17.39,-43.26,;18.05,-49.42,;16.71,-48.66,;15.38,-49.43,;14.05,-48.66,;14.05,-47.12,;12.71,-49.43,;15.38,-50.97,;14.05,-51.74,;16.71,-51.74,;18.05,-50.97,;19.39,-51.74,)|
Show InChI InChI=1S/C29H35FN4O7S/c1-4-31-29(38)26-25(27(41-34-26)22-13-21(16(2)3)23(35)14-24(22)36)33-28(37)18-7-5-17(6-8-18)15-32-42(39,40)20-11-9-19(30)10-12-20/h9-14,16-18,32,35-36H,4-8,15H2,1-3H3,(H,31,38)(H,33,37)/t17-,18-
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n/an/a 5.40n/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay


J Med Chem 54: 8592-604 (2011)


Article DOI: 10.1021/jm201155e
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(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 6n/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of HSP90 in Huntington's disease patient derived fibroblasts assessed as reduction of mHtt level after 48 hrs by Western blot analysis


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM20928
PNG
(5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-N-ethyl-4-...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCCCC2)cc1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C27H33N3O4/c1-4-28-27(33)25-24(19-10-8-18(9-11-19)16-30-12-6-5-7-13-30)26(34-29-25)21-14-20(17(2)3)22(31)15-23(21)32/h8-11,14-15,17,31-32H,4-7,12-13,16H2,1-3H3,(H,28,33)
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n/an/a 6n/a 40n/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM20927
PNG
(4-{4-[(diethylamino)methyl]phenyl}-5-[2,4-dihydrox...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN(CC)CC)cc1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C26H33N3O4/c1-6-27-26(32)24-23(18-11-9-17(10-12-18)15-29(7-2)8-3)25(33-28-24)20-13-19(16(4)5)21(30)14-22(20)31/h9-14,16,30-31H,6-8,15H2,1-5H3,(H,27,32)
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n/an/a 6n/a 6n/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(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/a 7n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90-mediated client protein HER2 degradation


J Med Chem 53: 3-17 (2010)


Article DOI: 10.1021/jm9004708
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(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/a 7n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90-mediated client protein HER2 degradation


J Med Chem 53: 3-17 (2010)


Article DOI: 10.1021/jm9004708
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50378702
PNG
(CHEMBL560895 | SNX-2112)
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 7n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90-mediated client protein HER2 degradation


J Med Chem 53: 3-17 (2010)


Article DOI: 10.1021/jm9004708
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(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/a 7n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90-mediated client protein HER2 degradation


J Med Chem 53: 3-17 (2010)


Article DOI: 10.1021/jm9004708
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HSP90 and hnRNPA2/B1


(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 7n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90-mediated client protein HER2 degradation


J Med Chem 53: 3-17 (2010)


Article DOI: 10.1021/jm9004708
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HSP90 and hnRNPA2/B1


(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/a 7n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90-mediated client protein HER2 degradation in human MCF7 cells


J Med Chem 53: 3-17 (2010)


Article DOI: 10.1021/jm9004708
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HSP90 and hnRNPA2/B1


(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/a 7n/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of HSP90 in Huntington's disease patient derived fibroblasts assessed as reduction of mHtt level after 48 hrs by Western blot analysis


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50361698
PNG
(CHEMBL1941047)
Show SMILES CCNC(=O)c1noc(c1NC(=O)[C@@H]1CC[C@@H](CC1)N1CCOCC1)-c1cc(C(C)C)c(O)cc1O |r,wU:13.13,16.20,(44.11,-32.81,;42.57,-32.8,;41.81,-31.46,;40.27,-31.46,;39.6,-30.07,;39.4,-32.73,;39.91,-34.18,;38.69,-35.12,;37.42,-34.24,;37.86,-32.77,;36.92,-31.55,;35.38,-31.52,;34.58,-32.83,;34.64,-30.17,;35.44,-28.86,;34.71,-27.51,;33.17,-27.47,;32.37,-28.79,;33.1,-30.14,;32.44,-26.12,;33.25,-24.81,;32.52,-23.46,;30.98,-23.41,;30.17,-24.73,;30.9,-26.09,;36.09,-35.02,;34.75,-34.25,;33.43,-35.02,;32.09,-34.25,;32.09,-32.71,;30.76,-35.02,;33.42,-36.57,;32.09,-37.34,;34.76,-37.34,;36.1,-36.57,;37.43,-37.33,)|
Show InChI InChI=1S/C26H36N4O6/c1-4-27-26(34)23-22(24(36-29-23)19-13-18(15(2)3)20(31)14-21(19)32)28-25(33)16-5-7-17(8-6-16)30-9-11-35-12-10-30/h13-17,31-32H,4-12H2,1-3H3,(H,27,34)(H,28,33)/t16-,17+
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n/an/a 7.40n/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay


J Med Chem 54: 8592-604 (2011)


Article DOI: 10.1021/jm201155e
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM20924
PNG
(5-(5-tert-butyl-2,4-dihydroxyphenyl)-N-ethyl-4-[4-...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(c(O)cc1O)C(C)(C)C
Show InChI InChI=1S/C27H33N3O5/c1-5-28-26(33)24-23(18-8-6-17(7-9-18)16-30-10-12-34-13-11-30)25(35-29-24)19-14-20(27(2,3)4)22(32)15-21(19)31/h6-9,14-15,31-32H,5,10-13,16H2,1-4H3,(H,28,33)
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n/an/a 8n/a 70n/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM225748
PNG
(hsp90_45)
Show SMILES Oc1cc(O)c(cc1Br)-n1c2ccc(CNS(=O)(=O)c3ccc4ccccc4c3)cc2[nH]c1=O |(9.56,-13.8,;10.03,-12.33,;9,-11.19,;9.48,-9.72,;8.45,-8.58,;10.99,-9.4,;12.02,-10.55,;11.54,-12.01,;12.57,-13.16,;11.46,-7.94,;12.93,-7.46,;14.26,-8.23,;15.59,-7.46,;15.59,-5.92,;16.93,-5.15,;16.93,-3.61,;18.26,-2.84,;19.03,-4.18,;17.49,-1.51,;19.59,-2.07,;19.59,-.53,;20.93,.24,;22.26,-.53,;23.6,.24,;24.93,-.53,;24.93,-2.07,;23.6,-2.84,;22.26,-2.07,;20.93,-2.84,;14.26,-5.15,;12.93,-5.92,;11.46,-5.45,;10.56,-6.69,;9.02,-6.69,)|
Show InChI InChI=1S/C24H18BrN3O5S/c25-18-11-21(23(30)12-22(18)29)28-20-8-5-14(9-19(20)27-24(28)31)13-26-34(32,33)17-7-6-15-3-1-2-4-16(15)10-17/h1-12,26,29-30H,13H2,(H,27,31)
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n/an/a 8.40n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1


D3R 408: (2016)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50361693
PNG
(CHEMBL1938422)
Show SMILES CCNC(=O)c1noc(c1NC(=O)[C@H]1CC[C@H](CNC)CC1)-c1cc(C(C)C)c(O)cc1O |r,wU:13.13,wD:16.17,(7.43,-35.36,;5.89,-35.35,;5.13,-34.01,;3.59,-34.01,;2.92,-32.62,;2.72,-35.28,;3.23,-36.73,;2.01,-37.67,;.74,-36.79,;1.18,-35.32,;.24,-34.1,;-1.3,-34.07,;-2.1,-35.39,;-2.04,-32.72,;-3.58,-32.69,;-4.32,-31.33,;-3.52,-30.02,;-4.25,-28.66,;-5.79,-28.63,;-6.53,-27.27,;-1.98,-30.06,;-1.24,-31.41,;-.59,-37.57,;-1.92,-36.8,;-3.25,-37.57,;-4.59,-36.8,;-4.59,-35.26,;-5.92,-37.58,;-3.26,-39.12,;-4.59,-39.89,;-1.92,-39.89,;-.58,-39.12,;.75,-39.89,)|
Show InChI InChI=1S/C24H34N4O5/c1-5-26-24(32)21-20(27-23(31)15-8-6-14(7-9-15)12-25-4)22(33-28-21)17-10-16(13(2)3)18(29)11-19(17)30/h10-11,13-15,25,29-30H,5-9,12H2,1-4H3,(H,26,32)(H,27,31)/t14-,15-
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n/an/a 8.60n/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay


J Med Chem 54: 8592-604 (2011)


Article DOI: 10.1021/jm201155e
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50361700
PNG
(CHEMBL1941049)
Show SMILES CCNC(=O)c1noc(c1NC(=O)[C@H]1CC[C@H](CN2CCOCC2)CC1)-c1cc(C(C)C)c(O)cc1O |r,wU:13.13,wD:16.17,(25.27,-47.09,;23.73,-47.08,;22.96,-45.74,;21.42,-45.74,;20.76,-44.35,;20.55,-47.01,;21.07,-48.46,;19.85,-49.4,;18.57,-48.52,;19.01,-47.05,;18.07,-45.83,;16.53,-45.8,;15.74,-47.11,;15.79,-44.45,;14.26,-44.42,;13.52,-43.07,;14.32,-41.75,;13.59,-40.4,;12.05,-40.36,;11.31,-39.01,;9.78,-38.97,;8.97,-40.28,;9.7,-41.64,;11.25,-41.68,;15.86,-41.79,;16.6,-43.14,;17.24,-49.3,;15.91,-48.53,;14.58,-49.3,;13.25,-48.53,;13.25,-46.99,;11.91,-49.3,;14.58,-50.85,;13.24,-51.62,;15.91,-51.62,;17.25,-50.85,;18.59,-51.61,)|
Show InChI InChI=1S/C27H38N4O6/c1-4-28-27(35)24-23(25(37-30-24)20-13-19(16(2)3)21(32)14-22(20)33)29-26(34)18-7-5-17(6-8-18)15-31-9-11-36-12-10-31/h13-14,16-18,32-33H,4-12,15H2,1-3H3,(H,28,35)(H,29,34)/t17-,18-
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n/an/a 8.80n/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay


J Med Chem 54: 8592-604 (2011)


Article DOI: 10.1021/jm201155e
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50150180
PNG
(CHEMBL339123 | 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)c1ccc(CN2CCN(CC2)c2ccc(Cl)cc2)cc1 |w:6.6,16.16,t:28|
Show InChI InChI=1S/C46H56ClN5O9/c1-27-22-35-40(50-45(57)32-12-10-31(11-13-32)26-51-18-20-52(21-19-51)34-16-14-33(47)15-17-34)37(53)25-36(42(35)55)49-44(56)28(2)8-7-9-38(59-5)43(61-46(48)58)30(4)24-29(3)41(54)39(23-27)60-6/h7-17,22,24-25,29,38-39,41,43,53-55H,18-21,23,26H2,1-6H3,(H2,48,58)(H,49,56)(H,50,57)/b9-7?,27-22?,28-8?,30-24+/t29-,38-,39-,41+,43-/m0/s1
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n/an/a 9n/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
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50361719
PNG
(CHEMBL1941068)
Show SMILES CCNC(=O)c1noc(c1NC(=O)c1sc(C)nc1C)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C21H24N4O5S/c1-6-22-20(28)17-16(24-21(29)19-10(4)23-11(5)31-19)18(30-25-17)13-7-12(9(2)3)14(26)8-15(13)27/h7-9,26-27H,6H2,1-5H3,(H,22,28)(H,24,29)
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n/an/a 10n/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay


J Med Chem 54: 8592-604 (2011)


Article DOI: 10.1021/jm201155e
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50150159
PNG
(CHEMBL127176 | 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)OCCCCN1CCOCC1 |w:6.6,16.16,t:28|
Show InChI InChI=1S/C37H54N4O11/c1-22-18-26-31(40-37(47)51-15-8-7-12-41-13-16-50-17-14-41)28(42)21-27(33(26)44)39-35(45)23(2)10-9-11-29(48-5)34(52-36(38)46)25(4)20-24(3)32(43)30(19-22)49-6/h9-11,18,20-21,24,29-30,32,34,42-44H,7-8,12-17,19H2,1-6H3,(H2,38,46)(H,39,45)(H,40,47)/b11-9?,22-18?,23-10?,25-20+/t24-,29-,30-,32+,34-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Conforma Therapeutics Corporation

Curated by ChEMBL


Assay Description
Concentration of test compound required for half-maximal inhibition of binding of Heat shock 90 KD protein by MCF-7 cell lysate assay


J Med Chem 47: 3865-73 (2004)


Article DOI: 10.1021/jm0306125
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(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/a<10n/an/an/an/an/an/a



Tufts University

Curated by ChEMBL


Assay Description
Inhibition of HSP90 in human MDA-kb2 cells assessed as reduction in glucocorticoid receptor-dependent luciferase expression after 18 hrs by firefly l...


Bioorg Med Chem 22: 3989-93 (2014)


Article DOI: 10.1016/j.bmc.2014.06.006
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM225866
PNG
(hsp90_161)
Show SMILES O=C1c2ccccc2C(=O)c2c1ccc1nonc21
Show InChI InChI=1S/C14H6N2O3/c17-13-7-3-1-2-4-8(7)14(18)11-9(13)5-6-10-12(11)16-19-15-10/h1-6H
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n/an/a 10n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1


D3R 408: (2016)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM225838
PNG
(hsp90_129)
Show SMILES OC(=O)c1ccc(Nc2cc3C(=O)c4ccccc4C(=O)c3c3nonc23)cc1
Show InChI InChI=1S/C21H11N3O5/c25-19-12-3-1-2-4-13(12)20(26)16-14(19)9-15(17-18(16)24-29-23-17)22-11-7-5-10(6-8-11)21(27)28/h1-9,22H,(H,27,28)
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n/an/a 10n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1


D3R 408: (2016)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM225839
PNG
(hsp90_130)
Show SMILES OC(=O)c1cccc(Nc2cc3C(=O)c4ccccc4C(=O)c3c3nonc23)c1
Show InChI InChI=1S/C21H11N3O5/c25-19-12-6-1-2-7-13(12)20(26)16-14(19)9-15(17-18(16)24-29-23-17)22-11-5-3-4-10(8-11)21(27)28/h1-9,22H,(H,27,28)
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n/an/a 10n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1


D3R 408: (2016)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM225840
PNG
(hsp90_131)
Show SMILES Cc1ccccc1Nc1cc2C(=O)c3ccccc3C(=O)c2c2nonc12
Show InChI InChI=1S/C21H13N3O3/c1-11-6-2-5-9-15(11)22-16-10-14-17(19-18(16)23-27-24-19)21(26)13-8-4-3-7-12(13)20(14)25/h2-10,22H,1H3
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n/an/a 10n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1


D3R 408: (2016)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM225745
PNG
(hsp90_42)
Show SMILES Oc1cc(O)c(cc1Cl)-n1c2ccc(CNS(=O)(=O)c3cccc(Cl)c3Cl)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,;14.26,2.55,;11.59,2.55,;11.59,1.01,;4.92,.24,;3.59,-.53,;2.13,-.06,;1.22,-1.3,;-.32,-1.3,)|
Show InChI InChI=1S/C20H14Cl3N3O5S/c21-11-2-1-3-18(19(11)23)32(30,31)24-9-10-4-5-14-13(6-10)25-20(29)26(14)15-7-12(22)16(27)8-17(15)28/h1-8,24,27-28H,9H2,(H,25,29)
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n/an/a 10.8n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1


D3R 408: (2016)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50379853
PNG
(CHEMBL2011854)
Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1ccc2c(C)nc(N)nc2c1
Show InChI InChI=1S/C20H22N4O/c1-11-10-24(16-8-20(3,4)9-17(25)18(11)16)13-5-6-14-12(2)22-19(21)23-15(14)7-13/h5-7,10H,8-9H2,1-4H3,(H2,21,22,23)
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n/an/a 11n/an/an/an/an/an/a



Serenex Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90-mediated pS6 phosphorylation in human A375 cells after 24 hrs by TRITC assay


Bioorg Med Chem Lett 22: 2550-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.137
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM20925
PNG
(5-(5-tert-butyl-2,4-dihydroxyphenyl)-N-ethyl-4-[4-...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCCCC2)cc1)-c1cc(c(O)cc1O)C(C)(C)C
Show InChI InChI=1S/C28H35N3O4/c1-5-29-27(34)25-24(19-11-9-18(10-12-19)17-31-13-7-6-8-14-31)26(35-30-25)20-15-21(28(2,3)4)23(33)16-22(20)32/h9-12,15-16,32-33H,5-8,13-14,17H2,1-4H3,(H,29,34)
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n/an/a 11n/a 65n/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM225749
PNG
(hsp90_46)
Show SMILES Oc1cc(O)c(cc1Br)-n1c2ccc(CNS(=O)(=O)c3cccc4ccccc34)cc2[nH]c1=O |(-8.7,-14.03,;-8.23,-12.57,;-9.26,-11.43,;-8.78,-9.96,;-9.81,-8.82,;-7.28,-9.64,;-6.24,-10.79,;-6.72,-12.25,;-5.69,-13.39,;-6.8,-8.18,;-5.33,-7.7,;-4,-8.47,;-2.67,-7.7,;-2.67,-6.16,;-1.33,-5.39,;-1.33,-3.85,;,-3.08,;.77,-4.41,;-.77,-1.75,;1.33,-2.31,;2.67,-3.08,;4,-2.31,;4,-.77,;2.67,,;2.67,1.54,;1.33,2.31,;,1.54,;;1.33,-.77,;-4,-5.39,;-5.33,-6.16,;-6.8,-5.68,;-7.7,-6.93,;-9.24,-6.93,)|
Show InChI InChI=1S/C24H18BrN3O5S/c25-17-11-20(22(30)12-21(17)29)28-19-9-8-14(10-18(19)27-24(28)31)13-26-34(32,33)23-7-3-5-15-4-1-2-6-16(15)23/h1-12,26,29-30H,13H2,(H,27,31)
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D3R
n/an/a 11.5n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1


D3R 408: (2016)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(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/a 12n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90-mediated client protein HER2 degradation in human MCF7 cells


J Med Chem 53: 3-17 (2010)


Article DOI: 10.1021/jm9004708
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(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/a 12n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90-mediated client protein HER2 degradation in human MCF7 cells


J Med Chem 53: 3-17 (2010)


Article DOI: 10.1021/jm9004708
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50150161
PNG
(CHEMBL341346 | Carbamic acid (4E,6Z,10E)-(8S,9S,12...)
Show SMILES CCN(Cc1ccccc1)Cc1ccc(cc1)C(=O)Nc1c(O)cc2NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@@H](O)[C@H](CC(C)=Cc1c2O)OC |w:52.54,30.32,t:44|
Show InChI InChI=1S/C45H56N4O9/c1-8-49(25-31-14-10-9-11-15-31)26-32-17-19-33(20-18-32)44(54)48-39-34-21-27(2)22-38(57-7)40(51)29(4)23-30(5)42(58-45(46)55)37(56-6)16-12-13-28(3)43(53)47-35(41(34)52)24-36(39)50/h9-21,23-24,29,37-38,40,42,50-52H,8,22,25-26H2,1-7H3,(H2,46,55)(H,47,53)(H,48,54)/b16-12?,27-21?,28-13?,30-23+/t29-,37-,38-,40+,42-/m0/s1
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n/an/a 12n/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
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50150162
PNG
(CHEMBL127088 | 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)c1ccc(CN2CCN(CC2)C2CCCCC2)cc1 |w:6.6,16.16,t:28|
Show InChI InChI=1S/C46H63N5O9/c1-28-23-35-40(49-45(56)33-17-15-32(16-18-33)27-50-19-21-51(22-20-50)34-12-8-7-9-13-34)37(52)26-36(42(35)54)48-44(55)29(2)11-10-14-38(58-5)43(60-46(47)57)31(4)25-30(3)41(53)39(24-28)59-6/h10-11,14-18,23,25-26,30,34,38-39,41,43,52-54H,7-9,12-13,19-22,24,27H2,1-6H3,(H2,47,57)(H,48,55)(H,49,56)/b14-10?,28-23?,29-11?,31-25+/t30-,38-,39-,41+,43-/m0/s1
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n/an/a 12n/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
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50361697
PNG
(CHEMBL1940949)
Show SMILES CCNC(=O)c1noc(c1NC(=O)[C@@H]1CC[C@H](CN2CCOCC2)C1)-c1cc(C(C)C)c(O)cc1O |r|
Show InChI InChI=1S/C26H36N4O6/c1-4-27-26(34)23-22(24(36-29-23)19-12-18(15(2)3)20(31)13-21(19)32)28-25(33)17-6-5-16(11-17)14-30-7-9-35-10-8-30/h12-13,15-17,31-32H,4-11,14H2,1-3H3,(H,27,34)(H,28,33)/t16-,17+/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay


J Med Chem 54: 8592-604 (2011)


Article DOI: 10.1021/jm201155e
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM225738
PNG
(hsp90_32)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NCc1ccc2n(-c3cc(Cl)c(O)cc3O)c(=O)[nH]c2c1 |(14.26,9.77,;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/C21H18ClN3O5S/c1-12-2-5-14(6-3-12)31(29,30)23-11-13-4-7-17-16(8-13)24-21(28)25(17)18-9-15(22)19(26)10-20(18)27/h2-10,23,26-27H,11H2,1H3,(H,24,28)
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D3R
n/an/a 12.1n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1


D3R 408: (2016)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50361695
PNG
(CHEMBL1940944)
Show SMILES CCNC(=O)c1noc(c1NC(=O)[C@@H]1CC[C@H](CO)C1)-c1cc(C(C)C)c(O)cc1O |r|
Show InChI InChI=1S/C22H29N3O6/c1-4-23-22(30)19-18(24-21(29)13-6-5-12(7-13)10-26)20(31-25-19)15-8-14(11(2)3)16(27)9-17(15)28/h8-9,11-13,26-28H,4-7,10H2,1-3H3,(H,23,30)(H,24,29)/t12-,13+/m0/s1
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n/an/a 12.6n/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay


J Med Chem 54: 8592-604 (2011)


Article DOI: 10.1021/jm201155e
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM20914
PNG
(4-{4-[(diethylamino)methyl]phenyl}-N-ethyl-5-(5-et...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN(CC)CC)cc1)-c1cc(CC)c(O)cc1O
Show InChI InChI=1S/C25H31N3O4/c1-5-17-13-19(21(30)14-20(17)29)24-22(23(27-32-24)25(31)26-6-2)18-11-9-16(10-12-18)15-28(7-3)8-4/h9-14,29-30H,5-8,15H2,1-4H3,(H,26,31)
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n/an/a 13n/a 41n/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM225875
PNG
(hsp90_174)
Show SMILES CC(=O)Oc1ccc2c(oc(C)c(Cc3ccccc3)c2=O)c1OC(C)=O
Show InChI InChI=1S/C21H18O6/c1-12-17(11-15-7-5-4-6-8-15)19(24)16-9-10-18(26-13(2)22)21(20(16)25-12)27-14(3)23/h4-10H,11H2,1-3H3
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n/an/a 13.7n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1


D3R 408: (2016)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50361733
PNG
(CHEMBL1940943)
Show SMILES CCNC(=O)c1noc(c1NC(=O)C1CC(O)C1)-c1cc(C(C)C)c(O)cc1O |(4.32,.4,;2.78,.4,;2.02,1.74,;.48,1.75,;-.19,3.13,;-.39,.47,;.12,-.98,;-1.1,-1.92,;-2.37,-1.04,;-1.93,.43,;-2.87,1.65,;-4.41,1.69,;-5.21,.37,;-5.15,3.04,;-4.72,4.52,;-6.2,4.95,;-6.94,6.3,;-6.63,3.47,;-3.7,-1.81,;-5.04,-1.05,;-6.36,-1.82,;-7.7,-1.05,;-7.7,.49,;-9.03,-1.82,;-6.37,-3.36,;-7.7,-4.13,;-5.03,-4.14,;-3.7,-3.36,;-2.36,-4.13,)|
Show InChI InChI=1S/C20H25N3O6/c1-4-21-20(28)17-16(22-19(27)10-5-11(24)6-10)18(29-23-17)13-7-12(9(2)3)14(25)8-15(13)26/h7-11,24-26H,4-6H2,1-3H3,(H,21,28)(H,22,27)
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n/an/a 14n/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay


J Med Chem 54: 8592-604 (2011)


Article DOI: 10.1021/jm201155e
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


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



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human MCF7 cells assessed as Her2 degradation


Bioorg Med Chem 17: 2225-35 (2009)


Article DOI: 10.1016/j.bmc.2008.10.087
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM20921
PNG
(5-[2,4-dihydroxy-5-(2-methylphenyl)phenyl]-N-ethyl...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCCCC2)cc1)-c1cc(c(O)cc1O)-c1ccccc1C
Show InChI InChI=1S/C31H33N3O4/c1-3-32-31(37)29-28(22-13-11-21(12-14-22)19-34-15-7-4-8-16-34)30(38-33-29)25-17-24(26(35)18-27(25)36)23-10-6-5-9-20(23)2/h5-6,9-14,17-18,35-36H,3-4,7-8,15-16,19H2,1-2H3,(H,32,37)
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n/an/a 14n/a 114n/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM20919
PNG
(5-(2,4-dihydroxy-5-phenylphenyl)-N-ethyl-4-[4-(pip...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCCCC2)cc1)-c1cc(c(O)cc1O)-c1ccccc1
Show InChI InChI=1S/C30H31N3O4/c1-2-31-30(36)28-27(22-13-11-20(12-14-22)19-33-15-7-4-8-16-33)29(37-32-28)24-17-23(25(34)18-26(24)35)21-9-5-3-6-10-21/h3,5-6,9-14,17-18,34-35H,2,4,7-8,15-16,19H2,1H3,(H,31,36)
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n/an/a 14n/a 86n/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM20901
PNG
(5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-{[(2...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CNCCS(C)(=O)=O)cc1)-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C22H24ClN3O6S/c1-3-25-22(29)20-19(21(32-26-20)15-10-16(23)18(28)11-17(15)27)14-6-4-13(5-7-14)12-24-8-9-33(2,30)31/h4-7,10-11,24,27-28H,3,8-9,12H2,1-2H3,(H,25,29)
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n/an/a 14n/a 1.98E+3n/an/a7.422



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50361727
PNG
(CHEMBL1941076)
Show SMILES CCNC(=O)c1noc(c1NC(=O)c1ccc2ncoc2c1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C23H22N4O6/c1-4-24-23(31)20-19(26-22(30)12-5-6-15-18(7-12)32-10-25-15)21(33-27-20)14-8-13(11(2)3)16(28)9-17(14)29/h5-11,28-29H,4H2,1-3H3,(H,24,31)(H,26,30)
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n/an/a 15n/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay


J Med Chem 54: 8592-604 (2011)


Article DOI: 10.1021/jm201155e
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(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/a 15n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human MCF7 cells assessed as Her2 degradation


Bioorg Med Chem 17: 2225-35 (2009)


Article DOI: 10.1016/j.bmc.2008.10.087
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50150184
PNG
(CHEMBL332352 | 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)c1ccc(CN(C)C)cc1 |w:6.6,16.16,t:28|
Show InChI InChI=1S/C38H50N4O9/c1-21-16-27-32(41-37(47)26-14-12-25(13-15-26)20-42(5)6)29(43)19-28(34(27)45)40-36(46)22(2)10-9-11-30(49-7)35(51-38(39)48)24(4)18-23(3)33(44)31(17-21)50-8/h9-16,18-19,23,30-31,33,35,43-45H,17,20H2,1-8H3,(H2,39,48)(H,40,46)(H,41,47)/b11-9?,21-16?,22-10?,24-18+/t23-,30-,31-,33+,35-/m0/s1
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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
More data for this
Ligand-Target Pair
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