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Compile Data Set for Download or QSAR

Found 658 hits with Last Name = 'chiosis' and Initial = 'g'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM50266103
PNG
((E)-3-(2-((2-amino-6-methylpyrimidin-4-yl)ethynyl)...)
Show SMILES Cc1cc(nc(N)n1)C#Cc1ccccc1\C=N\N1CCOC1=O
Show InChI InChI=1S/C17H15N5O2/c1-12-10-15(21-16(18)20-12)7-6-13-4-2-3-5-14(13)11-19-22-8-9-24-17(22)23/h2-5,10-11H,8-9H2,1H3,(H2,18,20,21)/b19-11+
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4.00E+3n/an/an/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Binding affinity to Hsp90 by fluorescence polarization 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
Endoplasmin


(Canis familiaris)
BDBM50439621
PNG
(GANETESPIB | STA-9090)
Show SMILES CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3n(C)ccc3c2)c(O)cc1O
Show InChI InChI=1S/C20H20N4O3/c1-11(2)14-9-15(18(26)10-17(14)25)19-21-22-20(27)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-11,25-26H,1-3H3,(H,22,27)
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n/an/a 10n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic a...


J Med Chem 56: 6803-18 (2013)


Article DOI: 10.1021/jm400619b
BindingDB Entry DOI: 10.7270/Q2PN972K
More data for this
Ligand-Target Pair
Endoplasmin


(Canis familiaris)
BDBM20732
PNG
((4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14,...)
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)c2OC |r,w:16.16,6.6,t:28|
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/h8-11,13-14,17,22-24,26,32-34H,12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8?,15-11?,16-9?,18-13+/t17-,22-,23-,24+,26-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic a...


J Med Chem 56: 6803-18 (2013)


Article DOI: 10.1021/jm400619b
BindingDB Entry DOI: 10.7270/Q2PN972K
More data for this
Ligand-Target Pair
Endoplasmin


(Canis familiaris)
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 12n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic a...


J Med Chem 56: 6803-18 (2013)


Article DOI: 10.1021/jm400619b
BindingDB Entry DOI: 10.7270/Q2PN972K
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(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
BindingDB Entry DOI: 10.7270/Q2T72JCS
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/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
BindingDB Entry DOI: 10.7270/Q2T72JCS
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM50347503
PNG
(RADICICOL)
Show SMILES C[C@@H]1C[C@@H]2O[C@@H]2C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 |r,w:9.10,7.8|
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/t9-,14-,15+/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Hsp90


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))
BDBM20799
PNG
(2-amino-6-halopurine analogue, 16 | 6-chloro-9-[(5...)
Show SMILES COc1c(C)ncc(Cn2cnc3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C14H15ClN6O/c1-7-9(4-17-8(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 20n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 assessed as Her2 degradation by cell based 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
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM20732
PNG
((4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14,...)
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)c2OC |r,w:16.16,6.6,t:28|
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/h8-11,13-14,17,22-24,26,32-34H,12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8?,15-11?,16-9?,18-13+/t17-,22-,23-,24+,26-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Binding affinity to Hsp90 by fluorescence polarization 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)
DNA-dependent protein kinase catalytic subunit


(Homo sapiens (Human))
BDBM50098121
PNG
(6-Methoxymethyl-3a,5b-dimethyl-3,8,11-trioxo-2,3,3...)
Show SMILES COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C2CCC(=O)[C@@]2(C)C[C@H]1C(=O)OC)C3=O |t:16|
Show InChI InChI=1S/C23H24O8/c1-22-7-10(20(26)29-4)16-15(12(22)5-6-13(22)24)18(25)19-17-11(8-30-19)21(27)31-14(9-28-3)23(16,17)2/h8,10,12,14H,5-7,9H2,1-4H3/t10-,12?,14-,22+,23-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Department of Molecular Oncogenesis

Curated by ChEMBL


Assay Description
Inhibition of DNA dependent protein kinase activity without hsp90 alpha protein


Bioorg Med Chem Lett 11: 909-13 (2001)


BindingDB Entry DOI: 10.7270/Q2NV9HJX
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM15372
PNG
(3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-meth...)
Show SMILES CCNC(=O)c1[nH]nc(c1-c1ccc(OC)cc1)-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C19H18ClN3O4/c1-3-21-19(26)18-16(10-4-6-11(27-2)7-5-10)17(22-23-18)12-8-13(20)15(25)9-14(12)24/h4-9,24-25H,3H2,1-2H3,(H,21,26)(H,22,23)
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n/an/a 25n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Binding affinity to Hsp90 by fluorescence polarization 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)
Endoplasmin


(Homo sapiens (Human))
BDBM50180302
PNG
(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)
Show SMILES CC(C)NCCCn1c(Sc2cc3OCOc3cc2I)nc2c(N)ncnc12
Show InChI InChI=1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)
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n/an/a 26n/an/an/an/an/an/a



Sloan-Kettering

Curated by ChEMBL


Assay Description
Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay


J Med Chem 58: 3922-43 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00197
BindingDB Entry DOI: 10.7270/Q2CC12DD
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50087810
PNG
(CHEMBL3426784 | US10428068, Compound 52 | US108440...)
Show SMILES CC(C)NCCCn1c(Sc2cc3OCOc3cc2I)nc2c(N)nccc12
Show InChI InChI=1S/C19H22IN5O2S/c1-11(2)22-5-3-7-25-13-4-6-23-18(21)17(13)24-19(25)28-16-9-15-14(8-12(16)20)26-10-27-15/h4,6,8-9,11,22H,3,5,7,10H2,1-2H3,(H2,21,23)
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n/an/a 28n/an/an/an/an/an/a



Sloan-Kettering

Curated by ChEMBL


Assay Description
Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay


J Med Chem 58: 3922-43 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00197
BindingDB Entry DOI: 10.7270/Q2CC12DD
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM20783
PNG
(CHEMBL212133 | Pyridothiazole analogue, 27 | dieth...)
Show SMILES CCOP(=O)(CCn1c(Sc2nc3cncc(Br)c3s2)nc2c(N)ncnc12)OCC
Show InChI InChI=1S/C17H19BrN7O3PS2/c1-3-27-29(26,28-4-2)6-5-25-15-12(14(19)21-9-22-15)24-16(25)31-17-23-11-8-20-7-10(18)13(11)30-17/h7-9H,3-6H2,1-2H3,(H2,19,21,22)
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n/an/a 28n/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
BindingDB Entry DOI: 10.7270/Q2T72JCS
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM20899
PNG
(5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-meth...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(OC)cc1)-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C19H17ClN2O5/c1-3-21-19(25)17-16(10-4-6-11(26-2)7-5-10)18(27-22-17)12-8-13(20)15(24)9-14(12)23/h4-9,23-24H,3H2,1-2H3,(H,21,25)
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n/an/a 28n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Binding affinity to Hsp90 by fluorescence polarization 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))
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 30n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 assessed as Her2 degradation by cell based 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))
BDBM20771
PNG
(Benzothiazole analogue, 24 | CHEMBL377371 | diethy...)
Show SMILES CCOP(=O)(CCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc12)OCC
Show InChI InChI=1S/C18H20ClN6O3PS2/c1-3-27-29(26,28-4-2)9-8-25-16-13(15(20)21-10-22-16)24-17(25)31-18-23-12-7-5-6-11(19)14(12)30-18/h5-7,10H,3-4,8-9H2,1-2H3,(H2,20,21,22)
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n/an/a 30n/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
BindingDB Entry DOI: 10.7270/Q2T72JCS
More data for this
Ligand-Target Pair
Endoplasmin


(Canis familiaris)
BDBM50180302
PNG
(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)
Show SMILES CC(C)NCCCn1c(Sc2cc3OCOc3cc2I)nc2c(N)ncnc12
Show InChI InChI=1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)
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n/an/a 30n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic a...


J Med Chem 56: 6803-18 (2013)


Article DOI: 10.1021/jm400619b
BindingDB Entry DOI: 10.7270/Q2PN972K
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM20785
PNG
(CHEMBL212850 | Pyridothiazole analogue, 29 | dieth...)
Show SMILES CCOP(=O)(CCn1c(Sc2nc3cncc(Cl)c3s2)nc2c(N)ncnc12)OCC
Show InChI InChI=1S/C17H19ClN7O3PS2/c1-3-27-29(26,28-4-2)6-5-25-15-12(14(19)21-9-22-15)24-16(25)31-17-23-11-8-20-7-10(18)13(11)30-17/h7-9H,3-6H2,1-2H3,(H2,19,21,22)
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n/an/a 30n/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
BindingDB Entry DOI: 10.7270/Q2T72JCS
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM20739
PNG
(4-chloro-6-(5-{[2-(morpholin-4-yl)ethyl]amino}-1,2...)
Show SMILES Oc1cc(O)c(cc1Cl)-c1noc2ccc(NCCN3CCOCC3)cc12
Show InChI InChI=1S/C19H20ClN3O4/c20-15-10-13(16(24)11-17(15)25)19-14-9-12(1-2-18(14)27-22-19)21-3-4-23-5-7-26-8-6-23/h1-2,9-11,21,24-25H,3-8H2
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n/an/a 30n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Binding affinity to Hsp90 by fluorescence polarization 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)
Receptor tyrosine-protein kinase erbB-2


(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 31n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Her2 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
Endoplasmin


(Canis familiaris)
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 31n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic a...


J Med Chem 56: 6803-18 (2013)


Article DOI: 10.1021/jm400619b
BindingDB Entry DOI: 10.7270/Q2PN972K
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/a 33n/an/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 75 kDa, mitochondrial


(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 38n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic a...


J Med Chem 56: 6803-18 (2013)


Article DOI: 10.1021/jm400619b
BindingDB Entry DOI: 10.7270/Q2PN972K
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM50180302
PNG
(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)
Show SMILES CC(C)NCCCn1c(Sc2cc3OCOc3cc2I)nc2c(N)ncnc12
Show InChI InChI=1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)
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n/an/a 42n/an/an/an/an/an/a



Sloan-Kettering

Curated by ChEMBL


Assay Description
Displacement of Cy3B-GM from recombinant Hsp90beta (unknown origin) after 24 hrs by fluorescence polarization assay


J Med Chem 58: 3922-43 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00197
BindingDB Entry DOI: 10.7270/Q2CC12DD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))
BDBM50180302
PNG
(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)
Show SMILES CC(C)NCCCn1c(Sc2cc3OCOc3cc2I)nc2c(N)ncnc12
Show InChI InChI=1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)
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n/an/a 43n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human MCF7 cell lysates assessed as interaction with Cy3b-conjugated geldanamycin by FP assay


Bioorg Med Chem 16: 6903-10 (2008)


Article DOI: 10.1016/j.bmc.2008.05.047
BindingDB Entry DOI: 10.7270/Q2WS8X18
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50180302
PNG
(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)
Show SMILES CC(C)NCCCn1c(Sc2cc3OCOc3cc2I)nc2c(N)ncnc12
Show InChI InChI=1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)
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n/an/a 43n/an/an/an/an/an/a



Sloan-Kettering

Curated by ChEMBL


Assay Description
Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay


J Med Chem 58: 3922-43 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00197
BindingDB Entry DOI: 10.7270/Q2CC12DD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM313763
PNG
(US10167285, Example 8)
Show SMILES CC(C)NCCCN1C(Cc2c3Oc3ccc2I)Nc2cnc(F)nc12
Show InChI InChI=1S/C18H21FIN5O/c1-10(2)21-6-3-7-25-15(23-13-9-22-18(19)24-17(13)25)8-11-12(20)4-5-14-16(11)26-14/h4-5,9-10,15,21,23H,3,6-8H2,1-2H3
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n/an/a 45n/an/an/an/an/an/a



Memorial Sloan Kettering Cancer Center

US Patent




US Patent US10167285 (2019)


BindingDB Entry DOI: 10.7270/Q2BZ684R
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM313764
PNG
(US10167285, Example 9)
Show SMILES CC(C)NCCCN1C(Nc2cncnc12)Sc1c2Oc2ccc1I
Show InChI InChI=1S/C17H20IN5OS/c1-10(2)20-6-3-7-23-16-12(8-19-9-21-16)22-17(23)25-15-11(18)4-5-13-14(15)24-13/h4-5,8-10,17,20,22H,3,6-7H2,1-2H3
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n/an/a 50n/an/an/an/an/an/a



Memorial Sloan Kettering Cancer Center

US Patent




US Patent US10167285 (2019)


BindingDB Entry DOI: 10.7270/Q2BZ684R
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM313764
PNG
(US10167285, Example 9)
Show SMILES CC(C)NCCCN1C(Nc2cncnc12)Sc1c2Oc2ccc1I
Show InChI InChI=1S/C17H20IN5OS/c1-10(2)20-6-3-7-23-16-12(8-19-9-21-16)22-17(23)25-15-11(18)4-5-13-14(15)24-13/h4-5,8-10,17,20,22H,3,6-7H2,1-2H3
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n/an/a 50n/an/an/an/an/an/a



Memorial Sloan Kettering Cancer Center

US Patent




US Patent US10167285 (2019)


BindingDB Entry DOI: 10.7270/Q2BZ684R
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM50180302
PNG
(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)
Show SMILES CC(C)NCCCn1c(Sc2cc3OCOc3cc2I)nc2c(N)ncnc12
Show InChI InChI=1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)
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n/an/a 50n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


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


J Med Chem 49: 381-90 (2006)


Article DOI: 10.1021/jm0508078
BindingDB Entry DOI: 10.7270/Q2Q52P71
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein 75 kDa, mitochondrial


(Homo sapiens (Human))
BDBM50439621
PNG
(GANETESPIB | STA-9090)
Show SMILES CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3n(C)ccc3c2)c(O)cc1O
Show InChI InChI=1S/C20H20N4O3/c1-11(2)14-9-15(18(26)10-17(14)25)19-21-22-20(27)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-11,25-26H,1-3H3,(H,22,27)
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n/an/a 51n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic a...


J Med Chem 56: 6803-18 (2013)


Article DOI: 10.1021/jm400619b
BindingDB Entry DOI: 10.7270/Q2PN972K
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))
BDBM50180302
PNG
(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)
Show SMILES CC(C)NCCCn1c(Sc2cc3OCOc3cc2I)nc2c(N)ncnc12
Show InChI InChI=1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)
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n/an/a 60n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human MCF7 cells assessed as Her2 level after 24 hrs by Western blot


Bioorg Med Chem 16: 6903-10 (2008)


Article DOI: 10.1016/j.bmc.2008.05.047
BindingDB Entry DOI: 10.7270/Q2WS8X18
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM50265817
PNG
(CHEMBL526127 | Pochonin D)
Show SMILES C[C@@H]1C\C=C\CCC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 |r,w:8.8,t:3|
Show InChI InChI=1S/C18H19ClO5/c1-11-7-5-3-2-4-6-8-12(20)9-13-16(18(23)24-11)14(21)10-15(22)17(13)19/h3,5-6,8,10-11,21-22H,2,4,7,9H2,1H3/b5-3+,8-6?/t11-/m1/s1
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n/an/a 80n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Hsp90


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))
BDBM50180301
PNG
(2-FLUORO-8-[(6-IODO-1,3-BENZODIOXOL-5-YL)METHYL]-9...)
Show SMILES CC(C)NCCCn1c(Cc2cc3OCOc3cc2I)nc2c(N)nc(F)nc12
Show InChI InChI=1S/C19H22FIN6O2/c1-10(2)23-4-3-5-27-15(24-16-17(22)25-19(20)26-18(16)27)7-11-6-13-14(8-12(11)21)29-9-28-13/h6,8,10,23H,3-5,7,9H2,1-2H3,(H2,22,25,26)
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n/an/a 80n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


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


J Med Chem 49: 381-90 (2006)


Article DOI: 10.1021/jm0508078
BindingDB Entry DOI: 10.7270/Q2Q52P71
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM313763
PNG
(US10167285, Example 8)
Show SMILES CC(C)NCCCN1C(Cc2c3Oc3ccc2I)Nc2cnc(F)nc12
Show InChI InChI=1S/C18H21FIN5O/c1-10(2)21-6-3-7-25-15(23-13-9-22-18(19)24-17(13)25)8-11-12(20)4-5-14-16(11)26-14/h4-5,9-10,15,21,23H,3,6-8H2,1-2H3
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n/an/a 80n/an/an/an/an/an/a



Memorial Sloan Kettering Cancer Center

US Patent




US Patent US10167285 (2019)


BindingDB Entry DOI: 10.7270/Q2BZ684R
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50180301
PNG
(2-FLUORO-8-[(6-IODO-1,3-BENZODIOXOL-5-YL)METHYL]-9...)
Show SMILES CC(C)NCCCn1c(Cc2cc3OCOc3cc2I)nc2c(N)nc(F)nc12
Show InChI InChI=1S/C19H22FIN6O2/c1-10(2)23-4-3-5-27-15(24-16-17(22)25-19(20)26-18(16)27)7-11-6-13-14(8-12(11)21)29-9-28-13/h6,8,10,23H,3-5,7,9H2,1-2H3,(H2,22,25,26)
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n/an/a 80n/an/an/an/an/an/a



Sloan-Kettering Institute for Cancer Research

US Patent


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


US Patent US10676476 (2020)


BindingDB Entry DOI: 10.7270/Q2ZG6W96
More data for this
Ligand-Target Pair
Heat shock protein 75 kDa, mitochondrial


(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 90n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic a...


J Med Chem 56: 6803-18 (2013)


Article DOI: 10.1021/jm400619b
BindingDB Entry DOI: 10.7270/Q2PN972K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM50180301
PNG
(2-FLUORO-8-[(6-IODO-1,3-BENZODIOXOL-5-YL)METHYL]-9...)
Show SMILES CC(C)NCCCn1c(Cc2cc3OCOc3cc2I)nc2c(N)nc(F)nc12
Show InChI InChI=1S/C19H22FIN6O2/c1-10(2)23-4-3-5-27-15(24-16-17(22)25-19(20)26-18(16)27)7-11-6-13-14(8-12(11)21)29-9-28-13/h6,8,10,23H,3-5,7,9H2,1-2H3,(H2,22,25,26)
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n/an/a 90n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human SKBR3 cells assessed as Her2 degradation


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))
BDBM20753
PNG
(9-{2-[(2,2-dimethylpropyl)amino]ethyl}-8-[(2-iodo-...)
Show SMILES COc1ccc(I)c(Sc2nc3c(N)ncnc3n2CCNCC(C)(C)C)c1
Show InChI InChI=1S/C19H25IN6OS/c1-19(2,3)10-22-7-8-26-17-15(16(21)23-11-24-17)25-18(26)28-14-9-12(27-4)5-6-13(14)20/h5-6,9,11,22H,7-8,10H2,1-4H3,(H2,21,23,24)
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n/an/a 90n/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
BindingDB Entry DOI: 10.7270/Q2T72JCS
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM32019
PNG
((11S)-11-methyl-15,17-bis(oxidanyl)-12-oxabicyclo[...)
Show SMILES C[C@H]1CCCC(=O)CCCCCc2cc(O)cc(O)c2C(=O)O1
Show InChI InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,20-21H,2-9H2,1H3/t12-/m0/s1
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n/an/a 90n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Hsp90


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))
BDBM50378021
PNG
(POCHONIN A)
Show SMILES C[C@H]1C[C@H]2O[C@@H]2CCC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 |r,w:9.10|
Show InChI InChI=1S/C18H19ClO6/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/h2,4,8-9,14-15,21-22H,3,5-7H2,1H3/t9-,14+,15+/m0/s1
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n/an/a 90n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Hsp90


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))
BDBM50180308
PNG
(2-fluoro-8-(6-iodo-benzo[1,3]dioxol-5-ylmethyl)-9-...)
Show SMILES Nc1nc(F)nc2n(CCCC#C)c(Cc3cc4OCOc4cc3I)nc12
Show InChI InChI=1S/C18H15FIN5O2/c1-2-3-4-5-25-14(22-15-16(21)23-18(19)24-17(15)25)7-10-6-12-13(8-11(10)20)27-9-26-12/h1,6,8H,3-5,7,9H2,(H2,21,23,24)
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n/an/a 90n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


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


J Med Chem 49: 381-90 (2006)


Article DOI: 10.1021/jm0508078
BindingDB Entry DOI: 10.7270/Q2Q52P71
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM313766
PNG
(US10167285, Example 11)
Show SMILES Fc1ncc2NC(Cc3c4Oc4ccc3I)N(CCCC#C)c2n1
Show InChI InChI=1S/C17H14FIN4O/c1-2-3-4-7-23-14(21-12-9-20-17(18)22-16(12)23)8-10-11(19)5-6-13-15(10)24-13/h1,5-6,9,14,21H,3-4,7-8H2
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n/an/a 90n/an/an/an/an/an/a



Memorial Sloan Kettering Cancer Center

US Patent




US Patent US10167285 (2019)


BindingDB Entry DOI: 10.7270/Q2BZ684R
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM313766
PNG
(US10167285, Example 11)
Show SMILES Fc1ncc2NC(Cc3c4Oc4ccc3I)N(CCCC#C)c2n1
Show InChI InChI=1S/C17H14FIN4O/c1-2-3-4-7-23-14(21-12-9-20-17(18)22-16(12)23)8-10-11(19)5-6-13-15(10)24-13/h1,5-6,9,14,21H,3-4,7-8H2
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n/an/a 90n/an/an/an/an/an/a



Memorial Sloan Kettering Cancer Center

US Patent




US Patent US10167285 (2019)


BindingDB Entry DOI: 10.7270/Q2BZ684R
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM313765
PNG
(US10167285, Example 10)
Show SMILES Ic1ccc2Oc2c1SC1Nc2cncnc2N1CCCC#C
Show InChI InChI=1S/C16H13IN4OS/c1-2-3-4-7-21-15-11(8-18-9-19-15)20-16(21)23-14-10(17)5-6-12-13(14)22-12/h1,5-6,8-9,16,20H,3-4,7H2
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n/an/a 90n/an/an/an/an/an/a



Memorial Sloan Kettering Cancer Center

US Patent




US Patent US10167285 (2019)


BindingDB Entry DOI: 10.7270/Q2BZ684R
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50180308
PNG
(2-fluoro-8-(6-iodo-benzo[1,3]dioxol-5-ylmethyl)-9-...)
Show SMILES Nc1nc(F)nc2n(CCCC#C)c(Cc3cc4OCOc4cc3I)nc12
Show InChI InChI=1S/C18H15FIN5O2/c1-2-3-4-5-25-14(22-15-16(21)23-18(19)24-17(15)25)7-10-6-12-13(8-11(10)20)27-9-26-12/h1,6,8H,3-5,7,9H2,(H2,21,23,24)
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n/an/a 90n/an/an/an/an/an/a



Sloan-Kettering Institute for Cancer Research

US Patent


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


US Patent US10676476 (2020)


BindingDB Entry DOI: 10.7270/Q2ZG6W96
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50087811
PNG
(CHEMBL3426785)
Show SMILES CC(C)NCCCn1c(Sc2cc3OCOc3cc2N(C)C)nc2c(N)ncnc12
Show InChI InChI=1S/C20H27N7O2S/c1-12(2)22-6-5-7-27-19-17(18(21)23-10-24-19)25-20(27)30-16-9-15-14(28-11-29-15)8-13(16)26(3)4/h8-10,12,22H,5-7,11H2,1-4H3,(H2,21,23,24)
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n/an/a 100n/an/an/an/an/an/a



Sloan-Kettering

Curated by ChEMBL


Assay Description
Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay


J Med Chem 58: 3922-43 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00197
BindingDB Entry DOI: 10.7270/Q2CC12DD
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50180302
PNG
(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)
Show SMILES CC(C)NCCCn1c(Sc2cc3OCOc3cc2I)nc2c(N)ncnc12
Show InChI InChI=1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)
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n/an/a 100n/an/an/an/an/an/a



Sloan-Kettering Institute for Cancer Research

US Patent


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


US Patent US10676476 (2020)


BindingDB Entry DOI: 10.7270/Q2ZG6W96
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM50180307
PNG
(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(pent-4...)
Show SMILES Nc1ncnc2n(CCCC#C)c(Sc3cc4OCOc4cc3I)nc12
Show InChI InChI=1S/C17H14IN5O2S/c1-2-3-4-5-23-16-14(15(19)20-8-21-16)22-17(23)26-13-7-12-11(6-10(13)18)24-9-25-12/h1,6-8H,3-5,9H2,(H2,19,20,21)
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Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


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


J Med Chem 49: 381-90 (2006)


Article DOI: 10.1021/jm0508078
BindingDB Entry DOI: 10.7270/Q2Q52P71
More data for this
Ligand-Target Pair
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