BDBM50180302 8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isopropylamino-propyl)adenine::8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9-(3-(isopropylamino)propyl)-9H-purin-6-amine::8-[(6-IODO-1,3-BENZODIOXOL-5-YL)THIO]-9-[3-(ISOPROPYLAMINO)PROPYL]-9H-PURIN-6-AMINE::CHEMBL200102::US10336757, Compound PU-H71::US10676476, Example 9

SMILES CC(C)NCCCn1c(Sc2cc3OCOc3cc2I)nc2c(N)ncnc12

InChI Key InChIKey=SUPVGFZUWFMATN-UHFFFAOYSA-N

Data  20 IC50  9 EC50

PDB links: 2 PDB IDs match this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
Find this compound or compounds like it in BindingDB:
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Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 29 hits for monomerid = 50180302   

TargetEndoplasmin(Homo sapiens (Human))
Sloan-Kettering Institute For Cancer Research

Curated by ChEMBL
LigandPNGBDBM50180302(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)
Affinity DataIC50:  26nMAssay Description:Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetEndoplasmin(Homo sapiens (Human))
Sloan-Kettering Institute For Cancer Research

Curated by ChEMBL
LigandPNGBDBM50180302(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)
Affinity DataIC50:  132nMAssay Description:Inhibition of PU-H71-FITC3 binding to recombinant N-terminal Grp94 (unknown origin) incubated for 2 hrs by fluorescence polarization assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetHeat shock protein 75 kDa, mitochondrial(Homo sapiens (Human))
Sloan-Kettering Institute For Cancer Research

Curated by ChEMBL
LigandPNGBDBM50180302(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)
Affinity DataIC50:  205nMAssay Description:Displacement of PU-FITC3 from recombinant TRAP-1 (unknown origin) after 24 hrs by fluorescence polarization assayMore data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-beta(Homo sapiens (Human))
Sloan-Kettering Institute For Cancer Research

Curated by ChEMBL
LigandPNGBDBM50180302(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)
Affinity DataIC50:  42nMAssay Description:Displacement of Cy3B-GM from recombinant Hsp90beta (unknown origin) after 24 hrs by fluorescence polarization assayMore data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-beta(Homo sapiens (Human))
Sloan-Kettering Institute For Cancer Research

Curated by ChEMBL
LigandPNGBDBM50180302(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)
Affinity DataIC50:  50nMAssay Description:Inhibition of Her2 degradation in human breast cancer SKBr3 cell lineMore data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-beta(Homo sapiens (Human))
Sloan-Kettering Institute For Cancer Research

Curated by ChEMBL
LigandPNGBDBM50180302(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)
Affinity DataEC50:  10.2nMAssay Description:Inhibitory activity against Hsp90 in human breast cancer MDA-MB-468 cell lineMore data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-beta(Homo sapiens (Human))
Sloan-Kettering Institute For Cancer Research

Curated by ChEMBL
LigandPNGBDBM50180302(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)
Affinity DataEC50:  2.20E+3nMAssay Description:Binding affinity to Hsp90 in lung tissueMore data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-beta(Homo sapiens (Human))
Sloan-Kettering Institute For Cancer Research

Curated by ChEMBL
LigandPNGBDBM50180302(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)
Affinity DataEC50:  6.00E+3nMAssay Description:Binding affinity to Hsp90 in heart tissueMore data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-beta(Homo sapiens (Human))
Sloan-Kettering Institute For Cancer Research

Curated by ChEMBL
LigandPNGBDBM50180302(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)
Affinity DataEC50:  16.1nMAssay Description:Inhibitory activity against Hsp90 in human breast cancer SKBr3 cell lineMore data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha(Homo sapiens (Human))
Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL
LigandPNGBDBM50180302(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)
Affinity DataEC50:  59.6nMAssay Description:Displacement of cy3B-GM from Hsp90alphaMore data for this Ligand-Target Pair
TargetHeat shock protein 75 kDa, mitochondrial(Homo sapiens (Human))
Sloan-Kettering Institute For Cancer Research

Curated by ChEMBL
LigandPNGBDBM50180302(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)
Affinity DataIC50:  205nMAssay 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...More data for this Ligand-Target Pair
TargetEndoplasmin(Canis familiaris)
Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL
LigandPNGBDBM50180302(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)
Affinity DataIC50:  30nMAssay 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...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetHeat shock protein HSP 90-beta(Homo sapiens (Human))
Sloan-Kettering Institute For Cancer Research

Curated by ChEMBL
LigandPNGBDBM50180302(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)
Affinity DataEC50:  16nMAssay Description:Inhibition of Hsp90More data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-beta(Homo sapiens (Human))
Sloan-Kettering Institute For Cancer Research

Curated by ChEMBL
LigandPNGBDBM50180302(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)
Affinity DataEC50:  50nMAssay Description:Inhibition of Hsp90 in human SKBR3 cells assessed as Her2 degradationMore data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha(Homo sapiens (Human))
Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL
LigandPNGBDBM50180302(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)
Affinity DataIC50:  51nMAssay Description:Inhibition of FITC-labeled geldanamycin binding to human Hsp90alpha by fluorescence polarization assayMore data for this Ligand-Target Pair
TargetHeat shock protein 75 kDa, mitochondrial(Homo sapiens (Human))
Sloan-Kettering Institute For Cancer Research

Curated by ChEMBL
LigandPNGBDBM50180302(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)
Affinity DataIC50:  257nMAssay Description:Inhibition of FITC3-labeled PU-H71 binding to recombinant human N-terminal His6-tagged TRAP1 (60 to 561 residues) expressed in Escherichia coli BL21(...More data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha(Homo sapiens (Human))
Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL
LigandPNGBDBM50180302(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)
Affinity DataIC50:  89nMAssay Description:Inhibition of FITC3-labeled PU-H71 binding to recombinant HSP90alpha (unknown origin) after 24 hrs by fluorescence polarization assayMore data for this Ligand-Target Pair
TargetHsp90 co-chaperone Cdc37(Homo sapiens (Human))
Sloan-Kettering Institute For Cancer Research

US Patent
LigandPNGBDBM50180302(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)
Affinity DataEC50:  30.8nMAssay Description:The assay buffer (HFB) contained 20 mM HEPES (K) pH 7.3, 50 mM KCl, 5 mM MgCl2, 20 mM Na2MoO4, 0.01% NP40. Before each use, 0.1 mg/mL bovine gamma gl...More data for this Ligand-Target Pair
In DepthDetails US Patent
TargetHeat shock protein HSP 90-alpha/90-beta(Homo sapiens (Human))
Emory University

Curated by ChEMBL
LigandPNGBDBM50180302(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)
Affinity DataIC50:  43nMAssay Description:Inhibition of Hsp90 in human MCF7 cell lysates assessed as interaction with Cy3b-conjugated geldanamycin by FP assayMore data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha/90-beta(Homo sapiens (Human))
Emory University

Curated by ChEMBL
LigandPNGBDBM50180302(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)
Affinity DataIC50:  60nMAssay Description:Inhibition of Hsp90 in human MCF7 cells assessed as Her2 level after 24 hrs by Western blotMore data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha(Homo sapiens (Human))
Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL
LigandPNGBDBM50180302(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)
Affinity DataEC50:  10nMAssay Description:The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and ...More data for this Ligand-Target Pair
TargetReceptor tyrosine-protein kinase erbB-2(Homo sapiens (Human))
Sloan-Kettering Institute For Cancer Research

US Patent
LigandPNGBDBM50180302(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)
Affinity DataIC50:  100nMAssay Description:The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and ...More data for this Ligand-Target Pair
In DepthDetails US Patent
TargetHeat shock protein 75 kDa, mitochondrial(Homo sapiens (Human))
Sloan-Kettering Institute For Cancer Research

Curated by ChEMBL
LigandPNGBDBM50180302(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)
Affinity DataIC50:  675nMAssay Description:Inhibition of PU-H71-FITC binding to recombinant wild-type human TRAP1 expressed in Escherichia coli BL21 (DE3) measured after 2 hrs by fluorescence ...More data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha(Homo sapiens (Human))
Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL
LigandPNGBDBM50180302(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)
Affinity DataIC50:  126nMAssay Description:Inhibition of recombinant HSP90alpha (unknown origin) incubated for 24 hrs in presence of 1-FITC3 probe by fluorescence polarization assayMore data for this Ligand-Target Pair
TargetHeat shock protein 75 kDa, mitochondrial(Homo sapiens (Human))
Sloan-Kettering Institute For Cancer Research

Curated by ChEMBL
LigandPNGBDBM50180302(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)
Affinity DataIC50:  331nMAssay Description:Inhibition of TRAP1 (unknown origin)More data for this Ligand-Target Pair
TargetEndoplasmin(Homo sapiens (Human))
Sloan-Kettering Institute For Cancer Research

Curated by ChEMBL
LigandPNGBDBM50180302(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)
Affinity DataIC50:  301nMAssay Description:Inhibition of GRP94 (unknown origin)More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetHeat shock protein 75 kDa, mitochondrial(Homo sapiens (Human))
Sloan-Kettering Institute For Cancer Research

Curated by ChEMBL
LigandPNGBDBM50180302(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)
Affinity DataIC50:  192nMAssay Description:Inhibition of PU-H71-FITC3 binding to recombinant full length TRAP1 (unknown origin) incubated for 2 hrs by fluorescence polarization assayMore data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha(Homo sapiens (Human))
Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL
LigandPNGBDBM50180302(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)
Affinity DataIC50:  73nMAssay Description:Inhibition of PU-H71-FITC3 binding to recombinant N-terminal HSP90alpha (unknown origin) incubated for 2 hrs by fluorescence polarization assayMore data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha(Homo sapiens (Human))
Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL
LigandPNGBDBM50180302(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)
Affinity DataIC50:  43nMAssay Description:Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assayMore data for this Ligand-Target Pair