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49 similar compounds to monomer 15359

Compile data set for download or QSAR
Wt: 616.7
BDBM31996
Wt: 591.6
BDBM50030841
Wt: 583.6
BDBM50030907
Wt: 607.6
BDBM50173898
Wt: 673.7
BDBM50173899
Wt: 606.6
BDBM50173900
Wt: 632.7
BDBM50173901
Wt: 630.7
BDBM50173903
Wt: 687.8
BDBM50173904
Wt: 645.7
BDBM50173909
Wt: 646.7
BDBM50173911
Wt: 631.7
BDBM50173912
Wt: 660.7
BDBM50173913
Wt: 619.7
BDBM50191364
Wt: 622.7
BDBM50191366
Displayed 1 to 15 (of 49 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 24 hits for monomerid = 31996,50030841,50030907,50173898,50173899,50173900,50173901,50173903,50173904,50173909,50173911,50173912,50173913,50191364,50191366   
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))
BDBM50030841
PNG
((8S,9S,12S,13R,14S,16R)-19-(2-fluoroethylamino)-13...)
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=CCF
Show InChI InChI=1S/C30H42FN3O8/c1-16-12-20-25(33-11-10-31)22(35)15-21(27(20)37)34-29(38)17(2)8-7-9-23(40-5)28(42-30(32)39)19(4)14-18(3)26(36)24(13-16)41-6/h7-9,11,14-16,18,23-24,26,28,35-37H,10,12-13H2,1-6H3,(H2,32,39)(H,34,38)/b9-7?,17-8?,19-14+,33-11?/t16-,18+,23+,24+,26-,28+/m1/s1
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n/an/an/a 800n/an/an/an/an/a



Kosan Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity for human heat shock protein 90 in scintillation proximity assay


Bioorg Med Chem Lett 15: 5016-21 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.013
BindingDB Entry DOI: 10.7270/Q23T9J19
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50030907
PNG
((8S,9S,12S,14S,16R)-19-(allylamino)-8,14-dimethoxy...)
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)C1=O)cc(O)c2N=CC=C
Show InChI InChI=1S/C31H41N3O8/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/h8-12,15-17,19,24-25,29,35,37H,1,13-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9?,18-10?,20-15+,33-12?/t17-,19+,24+,25+,29+/m1/s1
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n/an/an/a 3.30E+3n/an/an/an/an/a



Kosan Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant HSP90


J Med Chem 52: 3265-73 (2009)


Article DOI: 10.1021/jm900098v
BindingDB Entry DOI: 10.7270/Q2V40W5R
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50173909
PNG
(CHEMBL370149 | N-Methyl-hydrazinecarboxylic acid (...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(=O)N(C)N)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2N=CCN(C)C
Show InChI InChI=1S/C33H51N5O8/c1-19-15-23-28(35-13-14-37(5)6)25(39)18-24(30(23)41)36-32(42)20(2)11-10-12-26(44-8)31(46-33(43)38(7)34)22(4)17-21(3)29(40)27(16-19)45-9/h10-13,17-19,21,26-27,29,31,39-41H,14-16,34H2,1-9H3,(H,36,42)/b12-10?,20-11?,22-17+,35-13?/t19-,21+,26+,27+,29-,31+/m1/s1
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n/an/an/a>1.00E+5n/an/an/an/an/a



Kosan Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity for human heat shock protein 90 in scintillation proximity assay


Bioorg Med Chem Lett 15: 5016-21 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.013
BindingDB Entry DOI: 10.7270/Q23T9J19
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50173900
PNG
(CHEMBL371283 | Hydrazinecarboxylic acid (4E,6Z)-(1...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(O)=NN)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2N=CCF
Show InChI InChI=1S/C30H43FN4O8/c1-16-12-20-25(33-11-10-31)22(36)15-21(27(20)38)34-29(39)17(2)8-7-9-23(41-5)28(43-30(40)35-32)19(4)14-18(3)26(37)24(13-16)42-6/h7-9,11,14-16,18,23-24,26,28,36-38H,10,12-13,32H2,1-6H3,(H,34,39)(H,35,40)/b9-7?,17-8?,19-14+,33-11?/t16-,18+,23+,24+,26-,28+/m1/s1
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n/an/an/a>1.00E+5n/an/an/an/an/a



Kosan Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity for human heat shock protein 90 in scintillation proximity assay


Bioorg Med Chem Lett 15: 5016-21 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.013
BindingDB Entry DOI: 10.7270/Q23T9J19
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50173901
PNG
(CHEMBL370404 | Geldanamycin derivative)
Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(=O)NO)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2N=CCN(C)C
Show InChI InChI=1S/C32H48N4O9/c1-18-14-22-27(33-12-13-36(5)6)24(37)17-23(29(22)39)34-31(40)19(2)10-9-11-25(43-7)30(45-32(41)35-42)21(4)16-20(3)28(38)26(15-18)44-8/h9-12,16-18,20,25-26,28,30,37-39,42H,13-15H2,1-8H3,(H,34,40)(H,35,41)/b11-9?,19-10?,21-16+,33-12?/t18-,20+,25+,26+,28-,30+/m1/s1
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n/an/an/a 1.80E+4n/an/an/an/an/a



Kosan Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity for human heat shock protein 90 in scintillation proximity assay


Bioorg Med Chem Lett 15: 5016-21 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.013
BindingDB Entry DOI: 10.7270/Q23T9J19
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50173903
PNG
(CHEMBL197795 | Methyl-carbamic acid (4E,6Z)-(13S,1...)
Show SMILES CNC(=O)O[C@@H]1[C@@H](OC)C=CC=C(C)C(=O)Nc2cc(O)c(N=CCN(C)C)c(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)\C=C1/C)c2O
Show InChI InChI=1S/C33H50N4O8/c1-19-15-23-28(35-13-14-37(6)7)25(38)18-24(30(23)40)36-32(41)20(2)11-10-12-26(43-8)31(45-33(42)34-5)22(4)17-21(3)29(39)27(16-19)44-9/h10-13,17-19,21,26-27,29,31,38-40H,14-16H2,1-9H3,(H,34,42)(H,36,41)/b12-10?,20-11?,22-17+,35-13?/t19-,21+,26+,27+,29-,31+/m1/s1
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n/an/an/a>1.00E+5n/an/an/an/an/a



Kosan Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity for human heat shock protein 90 in scintillation proximity assay


Bioorg Med Chem Lett 15: 5016-21 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.013
BindingDB Entry DOI: 10.7270/Q23T9J19
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50173904
PNG
((2-Dimethylamino-ethyl)-carbamic acid (4E,6Z)-(13S...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(=O)NCCN(C)C)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2N=CCN(C)C
Show InChI InChI=1S/C36H57N5O8/c1-22-18-26-31(37-14-16-40(5)6)28(42)21-27(33(26)44)39-35(45)23(2)12-11-13-29(47-9)34(49-36(46)38-15-17-41(7)8)25(4)20-24(3)32(43)30(19-22)48-10/h11-14,20-22,24,29-30,32,34,42-44H,15-19H2,1-10H3,(H,38,46)(H,39,45)/b13-11?,23-12?,25-20+,37-14?/t22-,24+,29+,30+,32-,34+/m1/s1
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n/an/an/a>1.00E+5n/an/an/an/an/a



Kosan Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity for human heat shock protein 90 in scintillation proximity assay


Bioorg Med Chem Lett 15: 5016-21 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.013
BindingDB Entry DOI: 10.7270/Q23T9J19
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50173899
PNG
(CHEMBL197570 | Carbamoylmethyl-carbamic acid (4E,6...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(=O)NCC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2N=CCN(C)C
Show InChI InChI=1S/C34H51N5O9/c1-19-14-23-29(36-12-13-39(5)6)25(40)17-24(31(23)43)38-33(44)20(2)10-9-11-26(46-7)32(48-34(45)37-18-28(35)41)22(4)16-21(3)30(42)27(15-19)47-8/h9-12,16-17,19,21,26-27,30,32,40,42-43H,13-15,18H2,1-8H3,(H2,35,41)(H,37,45)(H,38,44)/b11-9?,20-10?,22-16+,36-12?/t19-,21+,26+,27+,30-,32+/m1/s1
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n/an/an/a>1.00E+5n/an/an/an/an/a



Kosan Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity for human heat shock protein 90 in scintillation proximity assay


Bioorg Med Chem Lett 15: 5016-21 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.013
BindingDB Entry DOI: 10.7270/Q23T9J19
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50173912
PNG
(CHEMBL380815 | Hydrazinecarboxylic acid (4E,6Z)-(1...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(O)=NN)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2N=CCN(C)C
Show InChI InChI=1S/C32H49N5O8/c1-18-14-22-27(34-12-13-37(5)6)24(38)17-23(29(22)40)35-31(41)19(2)10-9-11-25(43-7)30(45-32(42)36-33)21(4)16-20(3)28(39)26(15-18)44-8/h9-12,16-18,20,25-26,28,30,38-40H,13-15,33H2,1-8H3,(H,35,41)(H,36,42)/b11-9?,19-10?,21-16+,34-12?/t18-,20+,25+,26+,28-,30+/m1/s1
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n/an/an/a>1.00E+5n/an/an/an/an/a



Kosan Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity for human heat shock protein 90 in scintillation proximity assay


Bioorg Med Chem Lett 15: 5016-21 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.013
BindingDB Entry DOI: 10.7270/Q23T9J19
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50173913
PNG
((2-Hydroxy-ethyl)-carbamic acid (4E,6Z)-(13S,14S,1...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(=O)NCCO)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2N=CCN(C)C
Show InChI InChI=1S/C34H52N4O9/c1-20-16-24-29(35-12-14-38(5)6)26(40)19-25(31(24)42)37-33(43)21(2)10-9-11-27(45-7)32(47-34(44)36-13-15-39)23(4)18-22(3)30(41)28(17-20)46-8/h9-12,18-20,22,27-28,30,32,39-42H,13-17H2,1-8H3,(H,36,44)(H,37,43)/b11-9?,21-10?,23-18+,35-12?/t20-,22+,27+,28+,30-,32+/m1/s1
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n/an/an/a>1.00E+5n/an/an/an/an/a



Kosan Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity for human heat shock protein 90 in scintillation proximity assay


Bioorg Med Chem Lett 15: 5016-21 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.013
BindingDB Entry DOI: 10.7270/Q23T9J19
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50173911
PNG
(CHEMBL198417 | Geldanamycin derivative)
Show SMILES CONC(=O)O[C@@H]1[C@@H](OC)C=CC=C(C)C(=O)Nc2cc(O)c(N=CCN(C)C)c(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)\C=C1/C)c2O
Show InChI InChI=1S/C33H50N4O9/c1-19-15-23-28(34-13-14-37(5)6)25(38)18-24(30(23)40)35-32(41)20(2)11-10-12-26(43-7)31(46-33(42)36-45-9)22(4)17-21(3)29(39)27(16-19)44-8/h10-13,17-19,21,26-27,29,31,38-40H,14-16H2,1-9H3,(H,35,41)(H,36,42)/b12-10?,20-11?,22-17+,34-13?/t19-,21+,26+,27+,29-,31+/m1/s1
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n/an/an/a>1.00E+5n/an/an/an/an/a



Kosan Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity for human heat shock protein 90 in scintillation proximity assay


Bioorg Med Chem Lett 15: 5016-21 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.013
BindingDB Entry DOI: 10.7270/Q23T9J19
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50191364
PNG
(17-((S)-amino-3,2-propanediol)-17-demethoxygeldana...)
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)c2NCC(=O)CO
Show InChI InChI=1S/C31H45N3O10/c1-16-10-21-26(33-14-20(36)15-35)23(37)13-22(28(21)39)34-30(40)17(2)8-7-9-24(42-5)29(44-31(32)41)19(4)12-18(3)27(38)25(11-16)43-6/h7-9,12-13,16,18,24-25,27,29,33,35,37-39H,10-11,14-15H2,1-6H3,(H2,32,41)(H,34,40)/b9-7?,17-8?,19-12+/t16-,18+,24+,25+,27-,29+/m1/s1
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n/an/an/an/a 853n/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 90 (Hsp90)


(Homo sapiens (Human))
BDBM50191366
PNG
(17-((S)-amino-3,2-propanediol)-17-demethoxygeldana...)
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+]C[C@H](O)CO
Show InChI InChI=1S/C31H47N3O10/c1-16-10-21-26(33-14-20(36)15-35)23(37)13-22(28(21)39)34-30(40)17(2)8-7-9-24(42-5)29(44-31(32)41)19(4)12-18(3)27(38)25(11-16)43-6/h7-9,12-13,16,18,20,24-25,27,29,33,35-39H,10-11,14-15H2,1-6H3,(H2,32,41)(H,34,40)/p+1/b9-7?,17-8?,19-12+/t16-,18+,20+,24+,25+,27-,29+/m1/s1
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n/an/an/an/a 321n/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))
BDBM50191364
PNG
(17-((S)-amino-3,2-propanediol)-17-demethoxygeldana...)
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)c2NCC(=O)CO
Show InChI InChI=1S/C31H45N3O10/c1-16-10-21-26(33-14-20(36)15-35)23(37)13-22(28(21)39)34-30(40)17(2)8-7-9-24(42-5)29(44-31(32)41)19(4)12-18(3)27(38)25(11-16)43-6/h7-9,12-13,16,18,24-25,27,29,33,35,37-39H,10-11,14-15H2,1-6H3,(H2,32,41)(H,34,40)/b9-7?,17-8?,19-12+/t16-,18+,24+,25+,27-,29+/m1/s1
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n/an/an/an/a 140n/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 beta


(Canis familiaris)
BDBM50191366
PNG
(17-((S)-amino-3,2-propanediol)-17-demethoxygeldana...)
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+]C[C@H](O)CO
Show InChI InChI=1S/C31H47N3O10/c1-16-10-21-26(33-14-20(36)15-35)23(37)13-22(28(21)39)34-30(40)17(2)8-7-9-24(42-5)29(44-31(32)41)19(4)12-18(3)27(38)25(11-16)43-6/h7-9,12-13,16,18,20,24-25,27,29,33,35-39H,10-11,14-15H2,1-6H3,(H2,32,41)(H,34,40)/p+1/b9-7?,17-8?,19-12+/t16-,18+,20+,24+,25+,27-,29+/m1/s1
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n/an/an/an/a 131n/an/an/an/a



Infinity Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BODIPY-AG binding to dog Grp94


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))
BDBM50191364
PNG
(17-((S)-amino-3,2-propanediol)-17-demethoxygeldana...)
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)c2NCC(=O)CO
Show InChI InChI=1S/C31H45N3O10/c1-16-10-21-26(33-14-20(36)15-35)23(37)13-22(28(21)39)34-30(40)17(2)8-7-9-24(42-5)29(44-31(32)41)19(4)12-18(3)27(38)25(11-16)43-6/h7-9,12-13,16,18,24-25,27,29,33,35,37-39H,10-11,14-15H2,1-6H3,(H2,32,41)(H,34,40)/b9-7?,17-8?,19-12+/t16-,18+,24+,25+,27-,29+/m1/s1
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n/an/an/an/a 141n/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))
BDBM50191366
PNG
(17-((S)-amino-3,2-propanediol)-17-demethoxygeldana...)
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+]C[C@H](O)CO
Show InChI InChI=1S/C31H47N3O10/c1-16-10-21-26(33-14-20(36)15-35)23(37)13-22(28(21)39)34-30(40)17(2)8-7-9-24(42-5)29(44-31(32)41)19(4)12-18(3)27(38)25(11-16)43-6/h7-9,12-13,16,18,20,24-25,27,29,33,35-39H,10-11,14-15H2,1-6H3,(H2,32,41)(H,34,40)/p+1/b9-7?,17-8?,19-12+/t16-,18+,20+,24+,25+,27-,29+/m1/s1
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n/an/an/an/a>1.00E+4n/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 90 beta


(Canis familiaris)
BDBM50191364
PNG
(17-((S)-amino-3,2-propanediol)-17-demethoxygeldana...)
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)c2NCC(=O)CO
Show InChI InChI=1S/C31H45N3O10/c1-16-10-21-26(33-14-20(36)15-35)23(37)13-22(28(21)39)34-30(40)17(2)8-7-9-24(42-5)29(44-31(32)41)19(4)12-18(3)27(38)25(11-16)43-6/h7-9,12-13,16,18,24-25,27,29,33,35,37-39H,10-11,14-15H2,1-6H3,(H2,32,41)(H,34,40)/b9-7?,17-8?,19-12+/t16-,18+,24+,25+,27-,29+/m1/s1
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n/an/an/an/a 72n/an/an/an/a



Infinity Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BODIPY-AG binding to dog Grp94


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))
BDBM50191366
PNG
(17-((S)-amino-3,2-propanediol)-17-demethoxygeldana...)
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+]C[C@H](O)CO
Show InChI InChI=1S/C31H47N3O10/c1-16-10-21-26(33-14-20(36)15-35)23(37)13-22(28(21)39)34-30(40)17(2)8-7-9-24(42-5)29(44-31(32)41)19(4)12-18(3)27(38)25(11-16)43-6/h7-9,12-13,16,18,20,24-25,27,29,33,35-39H,10-11,14-15H2,1-6H3,(H2,32,41)(H,34,40)/p+1/b9-7?,17-8?,19-12+/t16-,18+,20+,24+,25+,27-,29+/m1/s1
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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))
BDBM50191364
PNG
(17-((S)-amino-3,2-propanediol)-17-demethoxygeldana...)
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)c2NCC(=O)CO
Show InChI InChI=1S/C31H45N3O10/c1-16-10-21-26(33-14-20(36)15-35)23(37)13-22(28(21)39)34-30(40)17(2)8-7-9-24(42-5)29(44-31(32)41)19(4)12-18(3)27(38)25(11-16)43-6/h7-9,12-13,16,18,24-25,27,29,33,35,37-39H,10-11,14-15H2,1-6H3,(H2,32,41)(H,34,40)/b9-7?,17-8?,19-12+/t16-,18+,24+,25+,27-,29+/m1/s1
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n/an/an/an/a 4.59E+3n/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))
BDBM50191366
PNG
(17-((S)-amino-3,2-propanediol)-17-demethoxygeldana...)
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+]C[C@H](O)CO
Show InChI InChI=1S/C31H47N3O10/c1-16-10-21-26(33-14-20(36)15-35)23(37)13-22(28(21)39)34-30(40)17(2)8-7-9-24(42-5)29(44-31(32)41)19(4)12-18(3)27(38)25(11-16)43-6/h7-9,12-13,16,18,20,24-25,27,29,33,35-39H,10-11,14-15H2,1-6H3,(H2,32,41)(H,34,40)/p+1/b9-7?,17-8?,19-12+/t16-,18+,20+,24+,25+,27-,29+/m1/s1
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n/an/an/an/a 756n/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 beta


(Canis familiaris)
BDBM31996
PNG
(17-(dimethylaminoethylamino)-17-demethoxygeldanamy...)
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=CCN(C)C
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/h9-12,16-18,20,25-26,28,30,37-39H,13-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9?,19-10?,21-16+,34-12?/t18-,20+,25+,26+,28-,30+/m1/s1
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n/an/an/an/a 65n/an/an/an/a



Infinity Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BODIPY-AG binding to dog Grp94


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
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50030841
PNG
((8S,9S,12S,13R,14S,16R)-19-(2-fluoroethylamino)-13...)
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=CCF
Show InChI InChI=1S/C30H42FN3O8/c1-16-12-20-25(33-11-10-31)22(35)15-21(27(20)37)34-29(38)17(2)8-7-9-23(40-5)28(42-30(32)39)19(4)14-18(3)26(36)24(13-16)41-6/h7-9,11,14-16,18,23-24,26,28,35-37H,10,12-13H2,1-6H3,(H2,32,39)(H,34,38)/b9-7?,17-8?,19-14+,33-11?/t16-,18+,23+,24+,26-,28+/m1/s1
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Kosan Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant HSP90


J Med Chem 52: 3265-73 (2009)


Article DOI: 10.1021/jm900098v
BindingDB Entry DOI: 10.7270/Q2V40W5R
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50173898
PNG
(CHEMBL371539 | Geldanamycin derivative)
Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(=O)NO)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2N=CCF
Show InChI InChI=1S/C30H42FN3O9/c1-16-12-20-25(32-11-10-31)22(35)15-21(27(20)37)33-29(38)17(2)8-7-9-23(41-5)28(43-30(39)34-40)19(4)14-18(3)26(36)24(13-16)42-6/h7-9,11,14-16,18,23-24,26,28,35-37,40H,10,12-13H2,1-6H3,(H,33,38)(H,34,39)/b9-7?,17-8?,19-14+,32-11?/t16-,18+,23+,24+,26-,28+/m1/s1
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n/an/an/a>1.00E+5n/an/an/an/an/a



Kosan Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity for human heat shock protein 90 in scintillation proximity assay


Bioorg Med Chem Lett 15: 5016-21 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.013
BindingDB Entry DOI: 10.7270/Q23T9J19
More data for this
Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 4 hits for monomerid = 31996,50030841,50030907,50173898,50173899,50173900,50173901,50173903,50173904,50173909,50173911,50173912,50173913,50191364,50191366
Cell (A)Syringe (B)Cell
Links
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Links
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Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log KpHTemp
°C
Heat Shock Protein 90 (Hsp90)

(Saccharomyces cerevisiae (Baker s yeast))
BDBM31996
JPEG
(17-(dimethylaminoethylamino)-17-demethoxygeldanamy...)
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PC cid
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PDB
-7.62-2.77-4.875.80815



University College London





J Mol Biol 392: 923-36 (2009)

Heat Shock Protein 90 (Hsp90)

(Saccharomyces cerevisiae (Baker s yeast))
BDBM31996
JPEG
(17-(dimethylaminoethylamino)-17-demethoxygeldanamy...)
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PC sid
PDB
-7.57-1.93-5.645.65820



University College London





J Mol Biol 392: 923-36 (2009)

Heat Shock Protein 90 (Hsp90)

(Saccharomyces cerevisiae (Baker s yeast))
BDBM31996
JPEG
(17-(dimethylaminoethylamino)-17-demethoxygeldanamy...)
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PC sid
PDB
-7.69-1.82-5.885.64825



University College London





J Mol Biol 392: 923-36 (2009)

Heat Shock Protein 90 (Hsp90)

(Saccharomyces cerevisiae (Baker s yeast))
BDBM31996
JPEG
(17-(dimethylaminoethylamino)-17-demethoxygeldanamy...)
GoogleScholar
PDB
PC cid
PC sid
PDB
-7.71-1.03-6.715.60830



University College London





J Mol Biol 392: 923-36 (2009)