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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Heat shock protein HSP 90-alpha' and Ligand = 'BDBM50180302'   
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))
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 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 51n/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of FITC-labeled geldanamycin binding to human Hsp90alpha by fluorescence polarization assay


Bioorg Med Chem Lett 27: 237-241 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.062
BindingDB Entry DOI: 10.7270/Q28W3G91
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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PubMed
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)


Article DOI: 10.1016/j.bmcl.2006.06.025
BindingDB Entry DOI: 10.7270/Q24J0DR6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)