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Compile Data Set for Download or QSAR

Found 74 hits of ec50 data for polymerid = 2092   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Heat shock protein HSP 90-alpha


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



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90alpha in human MCF7 cells assessed as degradation of Her-2


J Med Chem 55: 7786-95 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


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



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90alpha in human MCF7 cells assessed as degradation of Her-2


J Med Chem 55: 7786-95 (2012)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM313765
PNG
(US10167285, Example 10)
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n/an/an/an/a 10n/an/an/an/a



Washington University School of Medicine





J Med Chem 48: 7637-47 (2005)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


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



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90alpha in human MCF7 cells assessed as degradation of Her-2


J Med Chem 55: 7786-95 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


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



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90alpha in human MCF7 cells assessed as degradation of Her-2


J Med Chem 55: 7786-95 (2012)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM313764
PNG
(US10167285, Example 9)
PDB
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n/an/an/an/a 16.1n/an/an/an/a



Washington University School of Medicine





J Med Chem 48: 7637-47 (2005)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


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



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90alpha in human MCF7 cells assessed as degradation of Her-2


J Med Chem 55: 7786-95 (2012)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM313766
PNG
(US10167285, Example 11)
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n/an/an/an/a 22.3n/an/an/an/a



Washington University School of Medicine





J Med Chem 48: 7637-47 (2005)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50401336
PNG
(CHEMBL2205245)
Show SMILES COc1c(C)cnc(Cn2cc(C#C)c3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C17H16ClN5O/c1-5-11-7-23(16-13(11)15(18)21-17(19)22-16)8-12-10(3)14(24-4)9(2)6-20-12/h1,6-7H,8H2,2-4H3,(H2,19,21,22)
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n/an/an/an/a 26n/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90alpha in human MCF7 cells assessed as degradation of Her-2


J Med Chem 55: 7786-95 (2012)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM313755
PNG
(US10167285, Example 1)
PDB
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n/an/an/an/a 30n/an/an/an/a



Washington University School of Medicine





J Med Chem 48: 7637-47 (2005)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50401332
PNG
(CHEMBL2205800)
Show SMILES COc1c(C)cnc(Cn2cc(CCCO)c3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C18H22ClN5O2/c1-10-7-21-13(11(2)15(10)26-3)9-24-8-12(5-4-6-25)14-16(19)22-18(20)23-17(14)24/h7-8,25H,4-6,9H2,1-3H3,(H2,20,22,23)
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n/an/an/an/a 32n/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90alpha in human MCF7 cells assessed as degradation of Her-2


J Med Chem 55: 7786-95 (2012)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM20800
PNG
(2-amino-6-halopurine analogue, 20 | 6-chloro-9-[(4...)
Show SMILES COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)
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n/an/an/an/a 38n/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90alpha in human MCF7 cells assessed as degradation of Her-2


J Med Chem 55: 7786-95 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM313760
PNG
(US10167285, Example 5)
PDB
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n/an/an/an/a 38.8n/an/an/an/a



Washington University School of Medicine





J Med Chem 48: 7637-47 (2005)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM313763
PNG
(US10167285, Example 8)
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n/an/an/an/a 50.4n/an/an/an/a



Washington University School of Medicine





J Med Chem 48: 7637-47 (2005)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM313756
PNG
(US10167285, Example (2exp))
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n/an/an/an/a 50.8n/an/an/an/a



Washington University School of Medicine





J Med Chem 48: 7637-47 (2005)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM313761
PNG
(US10167285, Example 6)
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n/an/an/an/a 56.5n/an/an/an/a



Washington University School of Medicine





J Med Chem 48: 7637-47 (2005)

More data for this
Ligand-Target Pair
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/an/an/a 59.6n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Displacement of cy3B-GM from Hsp90alpha


Bioorg Med Chem Lett 16: 4515-8 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(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 60n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Hsp90alpha in human SKBR3 cells assessed as up-regulation of HSP70 protein by Western blot analysis


Bioorg Med Chem Lett 20: 7503-6 (2010)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50347495
PNG
(CHEMBL1801578 | hsp90_39)
Show SMILES Oc1cc(O)c(cc1Cl)-n1c2ccc(CNS(=O)(=O)c3cccc4ccccc34)cc2[nH]c1=O
Show InChI InChI=1S/C24H18ClN3O5S/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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n/an/an/an/a 60n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Hsp90alpha in human SKBR3 cells assessed as up-regulation of HSP70 protein by Western blot analysis


Bioorg Med Chem Lett 20: 7503-6 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(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 64.9n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Displacement of cy3B-GM from Hsp90alpha


Bioorg Med Chem Lett 16: 4515-8 (2006)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM313762
PNG
(US10167285, Example 7)
PDB
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n/an/an/an/a 77.2n/an/an/an/a



Washington University School of Medicine





J Med Chem 48: 7637-47 (2005)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50401338
PNG
(CHEMBL2205243)
Show SMILES COc1c(C)cnc(Cn2ccc3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C15H16ClN5O/c1-8-6-18-11(9(2)12(8)22-3)7-21-5-4-10-13(16)19-15(17)20-14(10)21/h4-6H,7H2,1-3H3,(H2,17,19,20)
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n/an/an/an/a 98n/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90alpha in human MCF7 cells assessed as degradation of Her-2


J Med Chem 55: 7786-95 (2012)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(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 120n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Hsp90alpha in human H1299 cells assessed as HIF-1alpha degradation by luciferase reporter assay


Bioorg Med Chem Lett 20: 7503-6 (2010)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM313770
PNG
(US10167285, Comp 2)
PDB
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n/an/an/an/a 120n/an/an/an/a



Washington University School of Medicine





J Med Chem 48: 7637-47 (2005)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50347495
PNG
(CHEMBL1801578 | hsp90_39)
Show SMILES Oc1cc(O)c(cc1Cl)-n1c2ccc(CNS(=O)(=O)c3cccc4ccccc34)cc2[nH]c1=O
Show InChI InChI=1S/C24H18ClN3O5S/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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n/an/an/an/a 190n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Hsp90alpha in human H1299 cells assessed as HIF-1alpha degradation by luciferase reporter assay


Bioorg Med Chem Lett 20: 7503-6 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(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/an/an/a 210n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Hsp90alpha in human H1299 cells assessed as HIF-1alpha degradation by luciferase reporter assay


Bioorg Med Chem Lett 20: 7503-6 (2010)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50401337
PNG
(CHEMBL2205244)
Show SMILES COc1c(C)cnc(Cn2cc(-c3ccccc3)c3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C21H20ClN5O/c1-12-9-24-16(13(2)18(12)28-3)11-27-10-15(14-7-5-4-6-8-14)17-19(22)25-21(23)26-20(17)27/h4-10H,11H2,1-3H3,(H2,23,25,26)
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n/an/an/an/a 250n/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90alpha in human MCF7 cells assessed as degradation of Her-2


J Med Chem 55: 7786-95 (2012)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(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/an/an/a 350n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Hsp90alpha in human SKBR3 cells assessed as ErbB2 degradation by Western blot analysis


Bioorg Med Chem Lett 20: 7503-6 (2010)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(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/an/an/a 500n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Hsp90alpha in human SKBR3 cells assessed as up-regulation of HSP70 protein by Western blot analysis


Bioorg Med Chem Lett 20: 7503-6 (2010)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(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 1.00E+3n/an/an/an/a



Department of Molecular Oncogenesis

Curated by ChEMBL


Assay Description
Competitive binding towards Heat shock protein HSP 90-alpha


Citation and Details
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM15381
PNG
(8-(2-chloro-3,4,5-trimethoxybenzyl)-2-fluoro-9-pen...)
Show SMILES COc1cc(Cc2nc3c(N)nc(F)nc3n2CCCC#C)c(Cl)c(OC)c1OC
Show InChI InChI=1S/C20H21ClFN5O3/c1-5-6-7-8-27-13(24-15-18(23)25-20(22)26-19(15)27)10-11-9-12(28-2)16(29-3)17(30-4)14(11)21/h1,9H,6-8,10H2,2-4H3,(H2,23,25,26)
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n/an/an/an/a 1.20E+3n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Displacement of cy3B-GM from Hsp90alpha


Bioorg Med Chem Lett 16: 4515-8 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50098115
PNG
(CHEMBL262054 | Carbamic acid 13-hydroxy-8,14-dimet...)
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=CCCCCOc1ccc2c(c1)oc(cc2=O)N1CCOCC1
Show InChI InChI=1S/C46H60N4O12/c1-27-21-33-41(48-15-8-7-9-18-60-31-13-14-32-35(51)26-40(61-38(32)24-31)50-16-19-59-20-17-50)36(52)25-34(43(33)54)49-45(55)28(2)11-10-12-37(57-5)44(62-46(47)56)30(4)23-29(3)42(53)39(22-27)58-6/h10-15,23-27,29,37,39,42,44,52-54H,7-9,16-22H2,1-6H3,(H2,47,56)(H,49,55)/b12-10?,28-11?,30-23+,48-15?/t27-,29+,37+,39+,42-,44+/m1/s1
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n/an/an/an/a 2.50E+3n/an/an/an/a



Department of Molecular Oncogenesis

Curated by ChEMBL


Assay Description
Competitive binding towards Heat shock protein HSP 90-alpha


Citation and Details
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50098125
PNG
(CHEMBL355195 | Carbamic acid 13-hydroxy-8,14-dimet...)
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=CCCCCCOc1ccc2c(c1)oc(cc2=O)N1CCOCC1
Show InChI InChI=1S/C47H62N4O12/c1-28-22-34-42(49-16-9-7-8-10-19-61-32-14-15-33-36(52)27-41(62-39(33)25-32)51-17-20-60-21-18-51)37(53)26-35(44(34)55)50-46(56)29(2)12-11-13-38(58-5)45(63-47(48)57)31(4)24-30(3)43(54)40(23-28)59-6/h11-16,24-28,30,38,40,43,45,53-55H,7-10,17-23H2,1-6H3,(H2,48,57)(H,50,56)/b13-11?,29-12?,31-24+,49-16?/t28-,30+,38+,40+,43-,45+/m1/s1
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n/an/an/an/a 4.00E+3n/an/an/an/a



Department of Molecular Oncogenesis

Curated by ChEMBL


Assay Description
Competitive binding towards Heat shock protein HSP 90-alpha


Citation and Details
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM313769
PNG
(US10167285, Example 14)
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n/an/an/an/a 4.60E+3n/an/an/an/a



Washington University School of Medicine





J Med Chem 48: 7637-47 (2005)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM313758
PNG
(US10167285, Example 3)
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n/an/an/an/a 5.00E+3n/an/an/an/a



Washington University School of Medicine





J Med Chem 48: 7637-47 (2005)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50098117
PNG
(CHEMBL366754 | Carbamic acid 13-hydroxy-8,14-dimet...)
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#Cc1cccc2c1oc(cc2=O)N1CCOCC1
Show InChI InChI=1S/C44H52N4O11/c1-25-20-31-38(46-15-9-12-29-11-8-13-30-33(49)24-37(58-42(29)30)48-16-18-57-19-17-48)34(50)23-32(40(31)52)47-43(53)26(2)10-7-14-35(55-5)41(59-44(45)54)28(4)22-27(3)39(51)36(21-25)56-6/h7-8,10-11,13-15,22-25,27,35-36,39,41,50-52H,16-21H2,1-6H3,(H2,45,54)(H,47,53)/b14-7?,26-10?,28-22+,46-15?/t25-,27+,35+,36+,39-,41+/m1/s1
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n/an/an/an/a 7.00E+3n/an/an/an/a



Department of Molecular Oncogenesis

Curated by ChEMBL


Assay Description
Competitive binding towards Heat shock protein HSP 90-alpha


Citation and Details
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM313757
PNG
(US10167285, Example 2)
PDB
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n/an/an/an/a 8.50E+3n/an/an/an/a



Washington University School of Medicine





J Med Chem 48: 7637-47 (2005)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50165276
PNG
(8-(2-Chloro-5-methoxy-phenylsulfanyl)-9-pent-4-yny...)
Show SMILES COc1ccc(Cl)c(Sc2nc3c(N)ncnc3n2CCCC#C)c1
Show InChI InChI=1S/C17H16ClN5OS/c1-3-4-5-8-23-16-14(15(19)20-10-21-16)22-17(23)25-13-9-11(24-2)6-7-12(13)18/h1,6-7,9-10H,4-5,8H2,2H3,(H2,19,20,21)
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n/an/an/an/a 9.60E+3n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Effective concentration of compound against heat shock protein HSP90 determined in normal lung cells


J Med Chem 48: 2892-905 (2005)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50098123
PNG
(CHEMBL366637 | Carbamic acid 13-hydroxy-8,14-dimet...)
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=CCCCOc1ccc2c(c1)oc(cc2=O)N1CCOCC1
Show InChI InChI=1S/C45H58N4O12/c1-26-20-32-40(47-14-7-8-17-59-30-12-13-31-34(50)25-39(60-37(31)23-30)49-15-18-58-19-16-49)35(51)24-33(42(32)53)48-44(54)27(2)10-9-11-36(56-5)43(61-45(46)55)29(4)22-28(3)41(52)38(21-26)57-6/h9-14,22-26,28,36,38,41,43,51-53H,7-8,15-21H2,1-6H3,(H2,46,55)(H,48,54)/b11-9?,27-10?,29-22+,47-14?/t26-,28+,36+,38+,41-,43+/m1/s1
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n/an/an/an/a 1.00E+4n/an/an/an/a



Department of Molecular Oncogenesis

Curated by ChEMBL


Assay Description
Competitive binding towards Heat shock protein HSP 90-alpha


Citation and Details
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50165274
PNG
(8-(2-Bromo-5-methoxy-phenylsulfanyl)-9-pent-4-ynyl...)
Show SMILES COc1ccc(Br)c(Sc2nc3c(N)ncnc3n2CCCC#C)c1
Show InChI InChI=1S/C17H16BrN5OS/c1-3-4-5-8-23-16-14(15(19)20-10-21-16)22-17(23)25-13-9-11(24-2)6-7-12(13)18/h1,6-7,9-10H,4-5,8H2,2H3,(H2,19,20,21)
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n/an/an/an/a 1.44E+4n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Effective concentration of compound against heat shock protein HSP90 determined in normal brain cells


J Med Chem 48: 2892-905 (2005)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(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 1.47E+4n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Effective concentration of compound against heat shock protein HSP90 determined in normal lung cells


J Med Chem 48: 2892-905 (2005)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM313768
PNG
(US10167285, Example 13)
PDB
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n/an/an/an/a>1.50E+4n/an/an/an/a



Washington University School of Medicine





J Med Chem 48: 7637-47 (2005)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM313767
PNG
(US10167285, Example 12)
PDB
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n/an/an/an/a>1.50E+4n/an/an/an/a



Washington University School of Medicine





J Med Chem 48: 7637-47 (2005)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM313759
PNG
(US10167285, Example 4)
PDB
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n/an/an/an/a 1.54E+4n/an/an/an/a



Washington University School of Medicine





J Med Chem 48: 7637-47 (2005)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50098122
PNG
(CHEMBL424579 | Carbamic acid 13-hydroxy-8,14-dimet...)
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=CCOCCOc1ccc2c(c1)oc(cc2=O)N1CCOCC1
Show InChI InChI=1S/C45H58N4O13/c1-26-20-32-40(47-12-15-58-18-19-60-30-10-11-31-34(50)25-39(61-37(31)23-30)49-13-16-59-17-14-49)35(51)24-33(42(32)53)48-44(54)27(2)8-7-9-36(56-5)43(62-45(46)55)29(4)22-28(3)41(52)38(21-26)57-6/h7-12,22-26,28,36,38,41,43,51-53H,13-21H2,1-6H3,(H2,46,55)(H,48,54)/b9-7?,27-8?,29-22+,47-12?/t26-,28+,36+,38+,41-,43+/m1/s1
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n/an/an/an/a 1.60E+4n/an/an/an/a



Department of Molecular Oncogenesis

Curated by ChEMBL


Assay Description
Competitive binding towards Heat shock protein HSP 90-alpha


Citation and Details
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50165293
PNG
(8-(2-Chloro-3,4,5-trimethoxy-phenylsulfanyl)-9-pen...)
Show SMILES COc1cc(Sc2nc3c(N)ncnc3n2CCCC#C)c(Cl)c(OC)c1OC
Show InChI InChI=1S/C19H20ClN5O3S/c1-5-6-7-8-25-18-14(17(21)22-10-23-18)24-19(25)29-12-9-11(26-2)15(27-3)16(28-4)13(12)20/h1,9-10H,6-8H2,2-4H3,(H2,21,22,23)
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n/an/an/an/a 1.82E+4n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Effective concentration of compound against heat shock protein HSP90 determined in normal heart cells


J Med Chem 48: 2892-905 (2005)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50165276
PNG
(8-(2-Chloro-5-methoxy-phenylsulfanyl)-9-pent-4-yny...)
Show SMILES COc1ccc(Cl)c(Sc2nc3c(N)ncnc3n2CCCC#C)c1
Show InChI InChI=1S/C17H16ClN5OS/c1-3-4-5-8-23-16-14(15(19)20-10-21-16)22-17(23)25-13-9-11(24-2)6-7-12(13)18/h1,6-7,9-10H,4-5,8H2,2H3,(H2,19,20,21)
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n/an/an/an/a 1.89E+4n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Effective concentration of compound against heat shock protein HSP90 determined in normal heart cells


J Med Chem 48: 2892-905 (2005)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50098116
PNG
(CHEMBL173928 | Carbamic acid 13-hydroxy-8,14-dimet...)
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=CCCOc1ccc2c(c1)oc(cc2=O)N1CCOCC1
Show InChI InChI=1S/C44H56N4O12/c1-25-19-31-39(46-13-8-16-58-29-11-12-30-33(49)24-38(59-36(30)22-29)48-14-17-57-18-15-48)34(50)23-32(41(31)52)47-43(53)26(2)9-7-10-35(55-5)42(60-44(45)54)28(4)21-27(3)40(51)37(20-25)56-6/h7,9-13,21-25,27,35,37,40,42,50-52H,8,14-20H2,1-6H3,(H2,45,54)(H,47,53)/b10-7?,26-9?,28-21+,46-13?/t25-,27+,35+,37+,40-,42+/m1/s1
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n/an/an/an/a 2.60E+4n/an/an/an/a



Department of Molecular Oncogenesis

Curated by ChEMBL


Assay Description
Competitive binding towards Heat shock protein HSP 90-alpha


Citation and Details
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50165264
PNG
(8-(2-Chloro-3,4,5-trimethoxy-phenylsulfanyl)-2-flu...)
Show SMILES COc1cc(Sc2nc3c(N)nc(F)nc3n2CCOC(C)C)c(Cl)c(OC)c1OC
Show InChI InChI=1S/C19H23ClFN5O4S/c1-9(2)30-7-6-26-17-13(16(22)24-18(21)25-17)23-19(26)31-11-8-10(27-3)14(28-4)15(29-5)12(11)20/h8-9H,6-7H2,1-5H3,(H2,22,24,25)
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n/an/an/an/a 2.67E+4n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Effective concentration of compound against heat shock protein HSP90 determined in normal heart cells


J Med Chem 48: 2892-905 (2005)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM20745
PNG
(8-Sulfanyladenine | 8-[(2-iodo-5-methoxyphenyl)sul...)
Show SMILES COc1ccc(I)c(Sc2nc3c(N)ncnc3n2CCCC#C)c1
Show InChI InChI=1S/C17H16IN5OS/c1-3-4-5-8-23-16-14(15(19)20-10-21-16)22-17(23)25-13-9-11(24-2)6-7-12(13)18/h1,6-7,9-10H,4-5,8H2,2H3,(H2,19,20,21)
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n/an/an/an/a 2.67E+4n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Effective concentration of compound against heat shock protein HSP90 determined in normal heart cells


J Med Chem 48: 2892-905 (2005)

More data for this
Ligand-Target Pair
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