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Compile Data Set for Download or QSAR

Found 247 hits of ec50 for UniProtKB: A0A024RD80   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Heat Shock Protein 90 (Hsp90)


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



Infinity Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Upregulation of Hsp70 in SKOV3 cells


J Med Chem 49: 4606-15 (2006)


Article DOI: 10.1021/jm0603116
BindingDB Entry DOI: 10.7270/Q2RX9CWC
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(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
BindingDB Entry DOI: 10.7270/Q2JW8C5C
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
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/an/a 7n/an/a7.237



Biogen Idec



Assay Description
EC50 was defined as the concentration of the compound at which there was 50% degradation of the Her-2/neu protein in MCF7 breast carcinoma cells. Sam...


J Med Chem 50: 2767-78 (2007)


Article DOI: 10.1021/jm050752+
BindingDB Entry DOI: 10.7270/Q22Z13ST
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50005781
PNG
(ALVESPIMYCIN | CHEBI:65324)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O
Show InChI InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10+,21-16+/t18-,20+,25+,26+,28-,30+/m1/s1
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n/an/an/an/a 7.90n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human A2058 cells


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


Article DOI: 10.1016/j.bmcl.2008.09.081
BindingDB Entry DOI: 10.7270/Q29C717D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50191368
PNG
(17-amino-17-demethoxygeldanamycin hydroquinone hyd...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c([NH3+])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
Show InChI InChI=1S/C28H41N3O8/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/h7-9,12-14,16,21-22,24,26,32-34H,10-11,29H2,1-6H3,(H2,30,36)(H,31,35)/p+1/b9-7?,15-8?,17-12+/t14-,16+,21+,22+,24-,26+/m1/s1
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n/an/an/an/a 8n/an/an/an/a



Infinity Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Degradation of Her2 in SKBR3 cells


J Med Chem 49: 4606-15 (2006)


Article DOI: 10.1021/jm0603116
BindingDB Entry DOI: 10.7270/Q2RX9CWC
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(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
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/an/a 8n/an/an/an/a



Infinity Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Degradation of Her2 in SKBR3 cells


J Med Chem 49: 4606-15 (2006)


Article DOI: 10.1021/jm0603116
BindingDB Entry DOI: 10.7270/Q2RX9CWC
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM20808
PNG
(2-amino-6-halopurine analogue, 30 | 6-chloro-9-[(4...)
Show SMILES Cc1cnc(Cn2cnc3c(Cl)nc(N)nc23)c(C)c1I
Show InChI InChI=1S/C13H12ClIN6/c1-6-3-17-8(7(2)9(6)15)4-21-5-18-10-11(14)19-13(16)20-12(10)21/h3,5H,4H2,1-2H3,(H2,16,19,20)
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n/an/an/an/a 9n/an/an/an/a



Biogen Idec



Assay Description
EC50 was defined as the concentration of the compound at which there was 50% degradation of the Her-2/neu protein in MCF7 breast carcinoma cells. Sam...


J Med Chem 50: 2767-78 (2007)


Article DOI: 10.1021/jm050752+
BindingDB Entry DOI: 10.7270/Q22Z13ST
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50191368
PNG
(17-amino-17-demethoxygeldanamycin hydroquinone hyd...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c([NH3+])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
Show InChI InChI=1S/C28H41N3O8/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/h7-9,12-14,16,21-22,24,26,32-34H,10-11,29H2,1-6H3,(H2,30,36)(H,31,35)/p+1/b9-7?,15-8?,17-12+/t14-,16+,21+,22+,24-,26+/m1/s1
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n/an/an/an/a 10n/an/an/an/a



Infinity Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Upregulation of Hsp70 in SKOV3 cells


J Med Chem 49: 4606-15 (2006)


Article DOI: 10.1021/jm0603116
BindingDB Entry DOI: 10.7270/Q2RX9CWC
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/an/an/a 10.2n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory activity against Hsp90 in human breast cancer MDA-MB-468 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 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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n/an/an/an/a 10.8n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory activity against Hsp90 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
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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n/an/an/an/a 10.9n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory activity against Hsp90 in human breast cancer MDA-MB-468 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
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM20807
PNG
(2-amino-6-halopurine analogue, 29 | 9-[(4-bromo-3,...)
Show SMILES Cc1cnc(Cn2cnc3c(Cl)nc(N)nc23)c(C)c1Br
Show InChI InChI=1S/C13H12BrClN6/c1-6-3-17-8(7(2)9(6)14)4-21-5-18-10-11(15)19-13(16)20-12(10)21/h3,5H,4H2,1-2H3,(H2,16,19,20)
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n/an/an/an/a 15n/an/an/an/a



Biogen Idec



Assay Description
EC50 was defined as the concentration of the compound at which there was 50% degradation of the Her-2/neu protein in MCF7 breast carcinoma cells. Sam...


J Med Chem 50: 2767-78 (2007)


Article DOI: 10.1021/jm050752+
BindingDB Entry DOI: 10.7270/Q22Z13ST
More data for this
Ligand-Target Pair
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/a 21n/a 16n/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
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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/an/an/a 16n/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
3D
3D Structure (crystal)
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50191367
PNG
(17-allylamino-17-demethoxygeldanamycin hydroquinon...)
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)c2[NH2+]CC=C
Show InChI InChI=1S/C31H45N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,35-37H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/p+1/b11-9?,18-10?,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1
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n/an/an/an/a 16n/an/an/an/a



Infinity Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Upregulation of Hsp70 in SKOV3 cells


J Med Chem 49: 4606-15 (2006)


Article DOI: 10.1021/jm0603116
BindingDB Entry DOI: 10.7270/Q2RX9CWC
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/an/an/a 16.1n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory activity against Hsp90 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 90 (Hsp90)


(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
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/an/a 17n/an/an/an/a



Infinity Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Upregulation of Hsp70 in SKBR3 cells


J Med Chem 49: 4606-15 (2006)


Article DOI: 10.1021/jm0603116
BindingDB Entry DOI: 10.7270/Q2RX9CWC
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50479788
PNG
(CHEMBL486750)
Show SMILES Cc1cc(ccc1[C@H]1CCCN1C(=O)c1cc(Cl)c(O)cc1O)C(=O)N1CC(F)(F)C1
Show InChI InChI=1S/C22H21ClF2N2O4/c1-12-7-13(20(30)26-10-22(24,25)11-26)4-5-14(12)17-3-2-6-27(17)21(31)15-8-16(23)19(29)9-18(15)28/h4-5,7-9,17,28-29H,2-3,6,10-11H2,1H3/t17-/m1/s1
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n/an/an/an/a 18n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human A2058 cells


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


Article DOI: 10.1016/j.bmcl.2008.09.081
BindingDB Entry DOI: 10.7270/Q29C717D
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(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
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/an/a 19n/an/an/an/a



Infinity Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Degradation of Her2 in SKOV3 cells


J Med Chem 49: 4606-15 (2006)


Article DOI: 10.1021/jm0603116
BindingDB Entry DOI: 10.7270/Q2RX9CWC
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50191367
PNG
(17-allylamino-17-demethoxygeldanamycin hydroquinon...)
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)c2[NH2+]CC=C
Show InChI InChI=1S/C31H45N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,35-37H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/p+1/b11-9?,18-10?,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1
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n/an/an/an/a 20n/an/an/an/a



Infinity Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Degradation of Her2 in SKBR3 cells


J Med Chem 49: 4606-15 (2006)


Article DOI: 10.1021/jm0603116
BindingDB Entry DOI: 10.7270/Q2RX9CWC
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/an/an/a 20n/an/a7.237



Biogen Idec



Assay Description
EC50 was defined as the concentration of the compound at which there was 50% degradation of the Her-2/neu protein in MCF7 breast carcinoma cells. Sam...


J Med Chem 50: 2767-78 (2007)


Article DOI: 10.1021/jm050752+
BindingDB Entry DOI: 10.7270/Q22Z13ST
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(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
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/an/a 22n/an/an/an/a



Infinity Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Upregulation of Hsp70 in SKBR3 cells


J Med Chem 49: 4606-15 (2006)


Article DOI: 10.1021/jm0603116
BindingDB Entry DOI: 10.7270/Q2RX9CWC
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/an/an/a 22n/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 90 (Hsp90)


(Homo sapiens (Human))
BDBM50191367
PNG
(17-allylamino-17-demethoxygeldanamycin hydroquinon...)
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)c2[NH2+]CC=C
Show InChI InChI=1S/C31H45N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,35-37H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/p+1/b11-9?,18-10?,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1
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n/an/an/an/a 22n/an/an/an/a



Infinity Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Upregulation of Hsp70 in SKBR3 cells


J Med Chem 49: 4606-15 (2006)


Article DOI: 10.1021/jm0603116
BindingDB Entry DOI: 10.7270/Q2RX9CWC
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/an/an/a 22.3n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory activity against Hsp90 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
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/an/an/a 23.7n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory activity against Hsp90 in human breast cancer MDA-MB-468 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
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM20913
PNG
(Isoxazole, 40d | N-ethyl-5-(5-ethyl-2,4-dihydroxyp...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(CC)c(O)cc1O
Show InChI InChI=1S/C25H29N3O5/c1-3-17-13-19(21(30)14-20(17)29)24-22(23(27-33-24)25(31)26-4-2)18-7-5-16(6-8-18)15-28-9-11-32-12-10-28/h5-8,13-14,29-30H,3-4,9-12,15H2,1-2H3,(H,26,31)
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n/an/a 29n/a 25n/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
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50191367
PNG
(17-allylamino-17-demethoxygeldanamycin hydroquinon...)
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)c2[NH2+]CC=C
Show InChI InChI=1S/C31H45N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,35-37H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/p+1/b11-9?,18-10?,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1
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n/an/an/an/a 27n/an/an/an/a



Infinity Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Degradation of Her2 in SKOV3 cells


J Med Chem 49: 4606-15 (2006)


Article DOI: 10.1021/jm0603116
BindingDB Entry DOI: 10.7270/Q2RX9CWC
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM20813
PNG
(2-amino-6-halopurine analogue, 35 | 6-chloro-9-{[3...)
Show SMILES CSc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C14H15ClN6S/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/an/a 27n/an/an/an/a



Biogen Idec



Assay Description
EC50 was defined as the concentration of the compound at which there was 50% degradation of the Her-2/neu protein in MCF7 breast carcinoma cells. Sam...


J Med Chem 50: 2767-78 (2007)


Article DOI: 10.1021/jm050752+
BindingDB Entry DOI: 10.7270/Q22Z13ST
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/an/an/a 28n/an/an/an/a



Conforma Therapeutics Corporation



Assay Description
EC50 was defined as the concentration of the compound at which there was 50% degradation of the Her-2/neu protein in MCF7 breast carcinoma cells. Sam...


J Med Chem 49: 5352-62 (2006)


Article DOI: 10.1021/jm051146h
BindingDB Entry DOI: 10.7270/Q26M354P
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM20916
PNG
(Isoxazole, 41i | N-ethyl-5-{5-[2-(4-fluorophenyl)e...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCCCC2)cc1)-c1cc(CCc2ccc(F)cc2)c(O)cc1O
Show InChI InChI=1S/C32H34FN3O4/c1-2-34-32(39)30-29(23-11-7-22(8-12-23)20-36-16-4-3-5-17-36)31(40-35-30)26-18-24(27(37)19-28(26)38)13-6-21-9-14-25(33)15-10-21/h7-12,14-15,18-19,37-38H,2-6,13,16-17,20H2,1H3,(H,34,39)
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n/an/a 26n/a 29n/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
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM20912
PNG
(5-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-N-ethyl-...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(CCc2ccccc2)c(O)cc1O
Show InChI InChI=1S/C31H33N3O5/c1-2-32-31(37)29-28(23-11-9-22(10-12-23)20-34-14-16-38-17-15-34)30(39-33-29)25-18-24(26(35)19-27(25)36)13-8-21-6-4-3-5-7-21/h3-7,9-12,18-19,35-36H,2,8,13-17,20H2,1H3,(H,32,37)
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n/an/a 32n/a 29n/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
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
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/an/an/a 30n/an/a7.237



Conforma Therapeutics Corporation



Assay Description
EC50 was defined as the concentration of the compound at which there was 50% degradation of the Her-2/neu protein in MCF7 breast carcinoma cells. Sam...


J Med Chem 49: 5352-62 (2006)


Article DOI: 10.1021/jm051146h
BindingDB Entry DOI: 10.7270/Q26M354P
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/an/an/a 30n/an/an/an/a



Conforma Therapeutics Corporation



Assay Description
EC50 was defined as the concentration of the compound at which there was 50% degradation of the Her-2/neu protein in MCF7 breast carcinoma cells. Sam...


J Med Chem 49: 5352-62 (2006)


Article DOI: 10.1021/jm051146h
BindingDB Entry DOI: 10.7270/Q26M354P
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM50165272
PNG
(8-(6-Bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-pent-4...)
Show SMILES Nc1ncnc2n(CCCC#C)c(Sc3cc4OCOc4cc3Br)nc12
Show InChI InChI=1S/C17H14BrN5O2S/c1-2-3-4-5-23-16-14(15(19)20-8-21-16)22-17(23)26-13-7-12-11(6-10(13)18)24-9-25-12/h1,6-8H,3-5,9H2,(H2,19,20,21)
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n/an/an/an/a 30n/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))
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/an/a 30n/an/a7.237



Biogen Idec



Assay Description
EC50 was defined as the concentration of the compound at which there was 50% degradation of the Her-2/neu protein in MCF7 breast carcinoma cells. Sam...


J Med Chem 50: 2767-78 (2007)


Article DOI: 10.1021/jm050752+
BindingDB Entry DOI: 10.7270/Q22Z13ST
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM50180310
PNG
(2-fluoro-8-(6-bromo-benzo[1,3]dioxol-5-ylmethyl)-9...)
Show SMILES Nc1nc(F)nc2n(CCCC#C)c(Cc3cc4OCOc4cc3Br)nc12
Show InChI InChI=1S/C18H15BrFN5O2/c1-2-3-4-5-25-14(22-15-16(21)23-18(20)24-17(15)25)7-10-6-12-13(8-11(10)19)27-9-26-12/h1,6,8H,3-5,7,9H2,(H2,21,23,24)
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n/an/an/an/a 30.5n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory activity against Hsp90 in human breast cancer MDA-MB-468 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
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50191368
PNG
(17-amino-17-demethoxygeldanamycin hydroquinone hyd...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c([NH3+])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
Show InChI InChI=1S/C28H41N3O8/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/h7-9,12-14,16,21-22,24,26,32-34H,10-11,29H2,1-6H3,(H2,30,36)(H,31,35)/p+1/b9-7?,15-8?,17-12+/t14-,16+,21+,22+,24-,26+/m1/s1
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n/an/an/an/a 31n/an/an/an/a



Infinity Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Degradation of Her2 in SKOV3 cells


J Med Chem 49: 4606-15 (2006)


Article DOI: 10.1021/jm0603116
BindingDB Entry DOI: 10.7270/Q2RX9CWC
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM20778
PNG
(8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-{2-...)
Show SMILES CC(C)(C)CNCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc12
Show InChI InChI=1S/C19H22ClN7S2/c1-19(2,3)9-22-7-8-27-16-13(15(21)23-10-24-16)26-17(27)29-18-25-12-6-4-5-11(20)14(12)28-18/h4-6,10,22H,7-9H2,1-3H3,(H2,21,23,24)
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n/an/an/an/a 35n/an/an/an/a



Conforma Therapeutics Corporation



Assay Description
EC50 was defined as the concentration of the compound at which there was 50% degradation of the Her-2/neu protein in MCF7 breast carcinoma cells. Sam...


J Med Chem 49: 5352-62 (2006)


Article DOI: 10.1021/jm051146h
BindingDB Entry DOI: 10.7270/Q26M354P
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(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
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/an/a 35n/an/an/an/a



Infinity Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Degradation of Her2 in SKBR3 cells


J Med Chem 49: 4606-15 (2006)


Article DOI: 10.1021/jm0603116
BindingDB Entry DOI: 10.7270/Q2RX9CWC
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(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
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/an/an/a 35n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Displacement of GM-BODIPY from Hsp90


Bioorg Med Chem Lett 16: 3529-32 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.092
BindingDB Entry DOI: 10.7270/Q2S1824R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM20922
PNG
(Isoxazole, 41k | N-ethyl-5-[5-(4-fluorophenyl)-2,4...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCCCC2)cc1)-c1cc(c(O)cc1O)-c1ccc(F)cc1
Show InChI InChI=1S/C30H30FN3O4/c1-2-32-30(37)28-27(21-8-6-19(7-9-21)18-34-14-4-3-5-15-34)29(38-33-28)24-16-23(25(35)17-26(24)36)20-10-12-22(31)13-11-20/h6-13,16-17,35-36H,2-5,14-15,18H2,1H3,(H,32,37)
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n/an/a 36n/a 35n/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
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM20806
PNG
(2-amino-6-halopurine analogue, 28 | 6-chloro-9-[(4...)
Show SMILES Cc1cnc(Cn2cnc3c(Cl)nc(N)nc23)c(C)c1Cl
Show InChI InChI=1S/C13H12Cl2N6/c1-6-3-17-8(7(2)9(6)14)4-21-5-18-10-11(15)19-13(16)20-12(10)21/h3,5H,4H2,1-2H3,(H2,16,19,20)
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n/an/an/an/a 38n/an/an/an/a



Biogen Idec



Assay Description
EC50 was defined as the concentration of the compound at which there was 50% degradation of the Her-2/neu protein in MCF7 breast carcinoma cells. Sam...


J Med Chem 50: 2767-78 (2007)


Article DOI: 10.1021/jm050752+
BindingDB Entry DOI: 10.7270/Q22Z13ST
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM50180306
PNG
(8-(6-BROMO-BENZO[1,3]DIOXOL-5-YLSULFANYL)-9-(3-ISO...)
Show SMILES CC(C)NCCCn1c(Sc2cc3OCOc3cc2Br)nc2c(N)ncnc12
Show InChI InChI=1S/C18H21BrN6O2S/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/an/an/a 38.8n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory activity against Hsp90 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 HSP 90-beta


(Homo sapiens (Human))
BDBM20915
PNG
(Isoxazole, 40i | N-ethyl-5-{5-[2-(4-fluorophenyl)e...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(CCc2ccc(F)cc2)c(O)cc1O
Show InChI InChI=1S/C31H32FN3O5/c1-2-33-31(38)29-28(22-8-4-21(5-9-22)19-35-13-15-39-16-14-35)30(40-34-29)25-17-23(26(36)18-27(25)37)10-3-20-6-11-24(32)12-7-20/h4-9,11-12,17-18,36-37H,2-3,10,13-16,19H2,1H3,(H,33,38)
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n/an/a 20n/a 39n/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
BindingDB Entry DOI: 10.7270/Q2JW8C5C
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/an/an/a 39.1n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory activity against Hsp90 in human breast cancer MDA-MB-468 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 HSP 90-beta


(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
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50479790
PNG
(CHEMBL486547)
Show SMILES Cc1cc(ccc1[C@H]1CCCN1C(=O)c1cc(Cl)c(O)cc1O)C(=O)N1CCC(F)(F)C1
Show InChI InChI=1S/C23H23ClF2N2O4/c1-13-9-14(21(31)27-8-6-23(25,26)12-27)4-5-15(13)18-3-2-7-28(18)22(32)16-10-17(24)20(30)11-19(16)29/h4-5,9-11,18,29-30H,2-3,6-8,12H2,1H3/t18-/m1/s1
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n/an/an/an/a 41n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human A2058 cells


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


Article DOI: 10.1016/j.bmcl.2008.09.081
BindingDB Entry DOI: 10.7270/Q29C717D
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(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
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM20812
PNG
(2-amino-6-halopurine analogue, 34 | 6-chloro-9-[(3...)
Show SMILES Cc1cnc(Cn2cnc3c(Cl)nc(N)nc23)c(C)c1C
Show InChI InChI=1S/C14H15ClN6/c1-7-4-17-10(9(3)8(7)2)5-21-6-18-11-12(15)19-14(16)20-13(11)21/h4,6H,5H2,1-3H3,(H2,16,19,20)
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n/an/an/an/a 42n/an/an/an/a



Biogen Idec



Assay Description
EC50 was defined as the concentration of the compound at which there was 50% degradation of the Her-2/neu protein in MCF7 breast carcinoma cells. Sam...


J Med Chem 50: 2767-78 (2007)


Article DOI: 10.1021/jm050752+
BindingDB Entry DOI: 10.7270/Q22Z13ST
More data for this
Ligand-Target Pair
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