BDBM50165272 8-(6-Bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-pent-4-ynyl-9H-purin-6-ylamine::8-(6-bromobenzo[d][1,3]dioxol-5-ylthio)-9-(pent-4-ynyl)-9H-purin-6-amine::CHEMBL365159::US10676476, Example 1

SMILES Nc1ncnc2n(CCCC#C)c(Sc3cc4OCOc4cc3Br)nc12

InChI Key InChIKey=VNEZLWWMNFSDNW-UHFFFAOYSA-N

Data  6 IC50  9 EC50

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 15 hits for monomerid = 50165272   

TargetHeat shock protein HSP 90-alpha/90-beta(Homo sapiens (Human))
Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL
LigandPNGBDBM50165272(8-(6-Bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-pent-4...)
Affinity DataIC50:  300nMAssay Description:Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cellsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetReceptor tyrosine-protein kinase erbB-2(Homo sapiens (Human))
Sloan-Kettering Institute For Cancer Research

US Patent
LigandPNGBDBM50165272(8-(6-Bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-pent-4...)
Affinity DataIC50:  365nMAssay 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-alpha(Mus musculus)
Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL
LigandPNGBDBM50165272(8-(6-Bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-pent-4...)
Affinity DataEC50:  30nMAssay Description:Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alphaMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetHeat shock protein HSP 90-alpha(Homo sapiens (Human))
Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL
LigandPNGBDBM50165272(8-(6-Bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-pent-4...)
Affinity DataEC50:  4.02E+4nMAssay Description:Effective concentration of compound against heat shock protein HSP90 determined in normal brain cellsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetHeat shock protein HSP 90-alpha(Homo sapiens (Human))
Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL
LigandPNGBDBM50165272(8-(6-Bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-pent-4...)
Affinity DataEC50:  6.53E+4nMAssay Description:Effective concentration of compound against heat shock protein HSP90 determined in normal heart cellsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetHeat shock protein HSP 90-beta(Homo sapiens (Human))
Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL
LigandPNGBDBM50165272(8-(6-Bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-pent-4...)
Affinity DataEC50:  50.4nMAssay Description:Inhibitory activity against Hsp90 in human breast cancer SKBr3 cell lineMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetHeat shock protein HSP 90-beta(Homo sapiens (Human))
Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL
LigandPNGBDBM50165272(8-(6-Bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-pent-4...)
Affinity DataEC50:  77.1nMAssay Description:Inhibitory activity against Hsp90 in human breast cancer MDA-MB-468 cell lineMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetHeat shock protein HSP 90-beta(Homo sapiens (Human))
Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL
LigandPNGBDBM50165272(8-(6-Bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-pent-4...)
Affinity DataIC50:  365nMAssay Description:Inhibition of Her2 degradation in human breast cancer SKBr3 cell lineMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetHeat shock protein HSP 90-alpha(Homo sapiens (Human))
Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL
LigandPNGBDBM50165272(8-(6-Bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-pent-4...)
Affinity DataIC50:  300nMAssay Description:Displacement of biotin-labeled geldanamycin from N-terminal His-tagged human recombinant HSP90alpha expressed in Escherichia coliMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetHeat shock protein HSP 90-beta(Homo sapiens (Human))
Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL
LigandPNGBDBM50165272(8-(6-Bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-pent-4...)
Affinity DataEC50:  30nMAssay Description:Inhibition of Hsp90More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetHeat shock protein HSP 90-beta(Homo sapiens (Human))
Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL
LigandPNGBDBM50165272(8-(6-Bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-pent-4...)
Affinity DataIC50:  300nMAssay Description:Inhibition of Hsp90 in human SKBR3 cells assessed as Her2 degradationMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetHeat shock protein HSP 90-alpha(Homo sapiens (Human))
Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL
LigandPNGBDBM50165272(8-(6-Bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-pent-4...)
Affinity DataEC50:  30nMAssay 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
TargetReceptor tyrosine-protein kinase erbB-2(Homo sapiens (Human))
Sloan-Kettering Institute For Cancer Research

US Patent
LigandPNGBDBM50165272(8-(6-Bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-pent-4...)
Affinity DataIC50:  300nMAssay 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-alpha(Homo sapiens (Human))
Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL
LigandPNGBDBM50165272(8-(6-Bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-pent-4...)
Affinity DataEC50:  50.8nMAssay 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-alpha(Homo sapiens (Human))
Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL
LigandPNGBDBM50165272(8-(6-Bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-pent-4...)
Affinity DataEC50:  1.47E+4nMAssay Description:Effective concentration of compound against heat shock protein HSP90 determined in normal lung cellsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed