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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Heat shock protein HSP 90-alpha' and Ligand = 'BDBM50008059'   
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-alpha


(Homo sapiens (Human))
BDBM50008059
PNG
(CHEBI:5292 | GELDANAMYCIN)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(OC)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/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/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9+,18-13+/t15-,17+,22+,23+,24-,26+/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Keimyung University

Curated by ChEMBL


Assay Description
Inhibition of fluorescein isothiocyanate labeled geldanamycin binding to N-terminal domain of full length human recombinant Hsp90alpha expressed in E...


Eur J Med Chem 124: 1069-1080 (2016)


Article DOI: 10.1016/j.ejmech.2016.10.038
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50008059
PNG
(CHEBI:5292 | GELDANAMYCIN)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(OC)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/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/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9+,18-13+/t15-,17+,22+,23+,24-,26+/m1/s1
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n/an/a 74n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of GM-BODIPY from human full length HSP90 alpha expressed in baculovirus-infected Sf9 cells after 16 hrs by fluorescence polarization as...


Bioorg Med Chem Lett 24: 2525-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.100
BindingDB Entry DOI: 10.7270/Q2QF8VDC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50008059
PNG
(CHEBI:5292 | GELDANAMYCIN)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(OC)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/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/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9+,18-13+/t15-,17+,22+,23+,24-,26+/m1/s1
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n/an/a 140n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Displacement of GA-FITC from human recombinant HSP90alpha ATP-binding site by fluorescence polarization assay


Eur J Med Chem 85: 359-70 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.101
BindingDB Entry DOI: 10.7270/Q25M67CG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50008059
PNG
(CHEBI:5292 | GELDANAMYCIN)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(OC)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/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/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9+,18-13+/t15-,17+,22+,23+,24-,26+/m1/s1
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n/an/a 780n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of GA-FITC binding to human recombinant Hsp90alpha incubated for 5 hrs by fluorescence polarization assay


Eur J Med Chem 87: 346-63 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.078
BindingDB Entry DOI: 10.7270/Q2B27WWG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50008059
PNG
(CHEBI:5292 | GELDANAMYCIN)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(OC)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/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/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9+,18-13+/t15-,17+,22+,23+,24-,26+/m1/s1
PDB
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KEGG

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KEGG
PC cid
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Article
PubMed
n/an/an/a 714n/an/an/an/an/a



University of Geneva

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal FLAG-tagged human recombinant HSP90alpha expressed in Escherichia coli BL21(DE3) by microscale thermophoresis assay


J Med Chem 57: 2524-35 (2014)


Article DOI: 10.1021/jm401801t
BindingDB Entry DOI: 10.7270/Q2XW4MBD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)