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Compile Data Set for Download or QSAR

Found 299 hits with Last Name = 'taldone' and Initial = 't'   
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)
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)
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)
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))
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)
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))
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))
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)
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))
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))
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
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


(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)
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-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 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 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-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
Endoplasmin


(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 101n/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-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/a 110n/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))
BDBM20779
PNG
(8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-[2-...)
Show SMILES Nc1ncnc2n(CCNC3CC3)c(Sc3nc4cccc(Cl)c4s3)nc12
Show InChI InChI=1S/C17H16ClN7S2/c18-10-2-1-3-11-13(10)26-17(23-11)27-16-24-12-14(19)21-8-22-15(12)25(16)7-6-20-9-4-5-9/h1-3,8-9,20H,4-7H2,(H2,19,21,22)
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n/an/a 110n/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


(Homo sapiens (Human))
BDBM50165316
PNG
(8-(2,4-Dichloro-phenylsulfanyl)-9-pent-4-ynyl-9H-p...)
Show SMILES Nc1ncnc2n(CCCC#C)c(Sc3ccc(Cl)cc3Cl)nc12
Show InChI InChI=1S/C16H13Cl2N5S/c1-2-3-4-7-23-15-13(14(19)20-9-21-15)22-16(23)24-12-6-5-10(17)8-11(12)18/h1,5-6,8-9H,3-4,7H2,(H2,19,20,21)
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n/an/a 120n/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
Endoplasmin


(Canis familiaris)
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 124n/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


(Homo sapiens (Human))
BDBM50165315
PNG
(9-Pent-4-ynyl-8-(2,4,5-trichloro-phenylsulfanyl)-9...)
Show SMILES Nc1ncnc2n(CCCC#C)c(Sc3cc(Cl)c(Cl)cc3Cl)nc12
Show InChI InChI=1S/C16H12Cl3N5S/c1-2-3-4-5-24-15-13(14(20)21-8-22-15)23-16(24)25-12-7-10(18)9(17)6-11(12)19/h1,6-8H,3-5H2,(H2,20,21,22)
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n/an/a 170n/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-beta


(Homo sapiens (Human))
BDBM20758
PNG
(9-butyl-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfany...)
Show SMILES CCCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc12
Show InChI InChI=1S/C16H15ClN6S2/c1-2-3-7-23-14-11(13(18)19-8-20-14)22-15(23)25-16-21-10-6-4-5-9(17)12(10)24-16/h4-6,8H,2-3,7H2,1H3,(H2,18,19,20)
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n/an/a 180n/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)
BDBM50439622
PNG
(CHEMBL2419346 | US10035797, Compound 111 | US10428...)
Show SMILES CN(C)c1cc2OCOc2cc1Sc1nc2c(N)nccc2n1CCNCC(C)(C)C
Show InChI InChI=1S/C22H30N6O2S/c1-22(2,3)12-24-8-9-28-14-6-7-25-20(23)19(14)26-21(28)31-18-11-17-16(29-13-30-17)10-15(18)27(4)5/h6-7,10-11,24H,8-9,12-13H2,1-5H3,(H2,23,25)
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n/an/a 190n/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 75 kDa, mitochondrial


(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 205n/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 75 kDa, mitochondrial


(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 205n/an/an/an/an/an/a



Sloan-Kettering

Curated by ChEMBL


Assay Description
Displacement of PU-FITC3 from recombinant TRAP-1 (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)
Endoplasmin


(Homo sapiens (Human))
BDBM50087721
PNG
(CHEMBL3426781)
Show SMILES CC(C)NCCCn1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)ncnc12
Show InChI InChI=1S/C17H20Cl2N6S/c1-10(2)21-4-3-5-25-16-14(15(20)22-9-23-16)24-17(25)26-13-7-11(18)6-12(19)8-13/h6-10,21H,3-5H2,1-2H3,(H2,20,22,23)
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n/an/a 220n/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
Endoplasmin


(Homo sapiens (Human))
BDBM50087447
PNG
(CHEMBL3426734)
Show SMILES Nc1ncnc2n(CCCC#C)c(Sc3cc(Cl)cc(Br)c3)nc12
Show InChI InChI=1S/C16H13BrClN5S/c1-2-3-4-5-23-15-13(14(19)20-9-21-15)22-16(23)24-12-7-10(17)6-11(18)8-12/h1,6-9H,3-5H2,(H2,19,20,21)
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n/an/a 240n/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-beta


(Homo sapiens (Human))
BDBM15393
PNG
(3-(5-chloro-2,4-dihydroxyphenyl)-N-(4-acetylphenyl...)
Show SMILES CC(=O)c1ccc(NC(=O)c2c[nH]nc2-c2cc(Cl)c(O)cc2O)cc1
Show InChI InChI=1S/C18H14ClN3O4/c1-9(23)10-2-4-11(5-3-10)21-18(26)13-8-20-22-17(13)12-6-14(19)16(25)7-15(12)24/h2-8,24-25H,1H3,(H,20,22)(H,21,26)
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n/an/a 258n/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
3D
3D Structure (crystal)
Endoplasmin


(Homo sapiens (Human))
BDBM50165268
PNG
(8-(3,5-Dichloro-phenylsulfanyl)-9-pent-4-ynyl-9H-p...)
Show SMILES Nc1ncnc2n(CCCC#C)c(Sc3cc(Cl)cc(Cl)c3)nc12
Show InChI InChI=1S/C16H13Cl2N5S/c1-2-3-4-5-23-15-13(14(19)20-9-21-15)22-16(23)24-12-7-10(17)6-11(18)8-12/h1,6-9H,3-5H2,(H2,19,20,21)
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n/an/a 260n/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
Endoplasmin


(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 265n/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-beta


(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/a 280n/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
Endoplasmin


(Homo sapiens (Human))
BDBM50087454
PNG
(CHEMBL3426741)
Show SMILES Nc1ncnc2n(CCC#C)c(Sc3cc(Cl)cc(Cl)c3)nc12
Show InChI InChI=1S/C15H11Cl2N5S/c1-2-3-4-22-14-12(13(18)19-8-20-14)21-15(22)23-11-6-9(16)5-10(17)7-11/h1,5-8H,3-4H2,(H2,18,19,20)
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n/an/a 287n/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
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