BDBM50180301 2-FLUORO-8-[(6-IODO-1,3-BENZODIOXOL-5-YL)METHYL]-9-[3-(ISOPROPYLAMINO)PROPYL]-9H-PURIN-6-AMINE::2-fluoro-8-((6-iodobenzo[d][1,3]dioxol-5-yl)methyl)-9-(3-(isopropylamino)propyl)-9H-purin-6-amine::2-fluoro-8-(6-iodo-benzo[1,3]dioxol-5-ylmethyl)-9-(3-isopropylamino-propyl)adenine::CHEMBL200001::US10336757, Compound PU-DZ8::US10676476, Example 8

SMILES CC(C)NCCCn1c(Cc2cc3OCOc3cc2I)nc2c(N)nc(F)nc12

InChI Key InChIKey=JPPCGDGMQGJGQK-UHFFFAOYSA-N

Data  3 IC50  7 EC50

PDB links: 1 PDB ID matches this monomer.

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 10 hits for monomerid = 50180301   

TargetHeat shock protein HSP 90-beta(Human)
Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL
LigandPNGBDBM50180301(2-FLUORO-8-[(6-IODO-1,3-BENZODIOXOL-5-YL)METHYL]-9...)
Affinity DataIC50:  80nMAssay Description:Inhibition of Her2 degradation in human breast cancer SKBr3 cell lineMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedPDB3D3D Structure (crystal)

TargetHeat shock protein HSP 90-beta(Human)
Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL
LigandPNGBDBM50180301(2-FLUORO-8-[(6-IODO-1,3-BENZODIOXOL-5-YL)METHYL]-9...)
Affinity DataEC50:  6.90E+3nMAssay Description:Binding affinity to Hsp90 in heart tissueMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedPDB3D3D Structure (crystal)

TargetHeat shock protein HSP 90-beta(Human)
Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL
LigandPNGBDBM50180301(2-FLUORO-8-[(6-IODO-1,3-BENZODIOXOL-5-YL)METHYL]-9...)
Affinity DataEC50:  39.1nMAssay Description:Inhibitory activity against Hsp90 in human breast cancer MDA-MB-468 cell lineMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedPDB3D3D Structure (crystal)

TargetHeat shock protein HSP 90-beta(Human)
Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL
LigandPNGBDBM50180301(2-FLUORO-8-[(6-IODO-1,3-BENZODIOXOL-5-YL)METHYL]-9...)
Affinity DataEC50:  2.40E+3nMAssay Description:Binding affinity to Hsp90 in lung tissueMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedPDB3D3D Structure (crystal)

TargetReceptor tyrosine-protein kinase erbB-2(Human)
Sloan-Kettering Institute For Cancer Research

US Patent
LigandPNGBDBM50180301(2-FLUORO-8-[(6-IODO-1,3-BENZODIOXOL-5-YL)METHYL]-9...)
Affinity DataIC50:  80nMAssay 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 HSP 90-beta(Human)
Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL
LigandPNGBDBM50180301(2-FLUORO-8-[(6-IODO-1,3-BENZODIOXOL-5-YL)METHYL]-9...)
Affinity DataIC50:  90nMAssay Description:Inhibition of Hsp90 in human SKBR3 cells assessed as Her2 degradationMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedPDB3D3D Structure (crystal)

TargetHeat shock protein HSP 90-beta(Human)
Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL
LigandPNGBDBM50180301(2-FLUORO-8-[(6-IODO-1,3-BENZODIOXOL-5-YL)METHYL]-9...)
Affinity DataEC50:  22nMAssay Description:Binding affinity to Hsp90 by fluorescence polarization assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedPDB3D3D Structure (crystal)

TargetHsp90 co-chaperone Cdc37(Human)
Sloan-Kettering Institute For Cancer Research

US Patent
LigandPNGBDBM50180301(2-FLUORO-8-[(6-IODO-1,3-BENZODIOXOL-5-YL)METHYL]-9...)
Affinity DataEC50:  60.7nMAssay 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(Human)
Sloan-Kettering Institute For Cancer Research

US Patent
LigandPNGBDBM50180301(2-FLUORO-8-[(6-IODO-1,3-BENZODIOXOL-5-YL)METHYL]-9...)
Affinity DataEC50:  50.4nMAssay 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
PDB3D3D Structure (crystal)

TargetHeat shock protein HSP 90-beta(Human)
Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL
LigandPNGBDBM50180301(2-FLUORO-8-[(6-IODO-1,3-BENZODIOXOL-5-YL)METHYL]-9...)
Affinity DataEC50:  50.4nMAssay Description:Inhibitory activity against Hsp90 in human breast cancer SKBr3 cell lineMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedPDB3D3D Structure (crystal)