BDBM50180306 8-(6-BROMO-BENZO[1,3]DIOXOL-5-YLSULFANYL)-9-(3-ISOPROPYLAMINO-PROPYL)-ADENINE::8-(6-bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isopropylamino-propyl)adenine::CHEMBL383189::US10336757, Compound PU-HT64::US10676476, Example 5

SMILES CC(C)NCCCn1c2c(c(ncn2)N)nc1Sc3cc4c(cc3Br)OCO4

InChI Key InChIKey=MWGWLDJLENCVRQ-UHFFFAOYSA-N

Data  2 IC50  6 EC50

PDB links: 2 PDB IDs match this monomer.

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Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 50180306   

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

Curated by ChEMBL
LigandPNGBDBM50180306(8-(6-bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-iso...)
Affinity DataEC50:  1.33E+4nMAssay Description:Binding affinity to Hsp90 in heart tissueMore data for this Ligand-Target Pair
In Depth
Date in BDB:
11/10/2009
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetHeat shock protein HSP 90-beta(Human)
Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL
LigandPNGBDBM50180306(8-(6-bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-iso...)
Affinity DataEC50:  38.8nMAssay Description:Inhibitory activity against Hsp90 in human breast cancer SKBr3 cell lineMore data for this Ligand-Target Pair
In Depth
Date in BDB:
11/10/2009
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetHeat shock protein HSP 90-beta(Human)
Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL
LigandPNGBDBM50180306(8-(6-bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-iso...)
Affinity DataEC50:  55.4nMAssay Description:Inhibitory activity against Hsp90 in human breast cancer MDA-MB-468 cell lineMore data for this Ligand-Target Pair
In Depth
Date in BDB:
11/10/2009
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetHeat shock protein HSP 90-beta(Human)
Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL
LigandPNGBDBM50180306(8-(6-bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-iso...)
Affinity DataIC50: 205nMAssay Description:Inhibition of Her2 degradation in human breast cancer SKBr3 cell lineMore data for this Ligand-Target Pair
In Depth
Date in BDB:
11/10/2009
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetHeat shock protein HSP 90-beta(Human)
Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL
LigandPNGBDBM50180306(8-(6-bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-iso...)
Affinity DataEC50:  5.20E+3nMAssay Description:Binding affinity to Hsp90 in lung tissueMore data for this Ligand-Target Pair
In Depth
Date in BDB:
11/10/2009
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetHsp90 co-chaperone Cdc37(Human)
Sloan-Kettering Institute For Cancer Research

US Patent
LigandPNGBDBM50180306(8-(6-bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-iso...)
Affinity DataEC50:  122nMAssay 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 Depth
Date in BDB:
6/21/2020
Entry Details
Go to US Patent

TargetHeat shock protein HSP 90-alpha(Human)
Sloan-Kettering Institute For Cancer Research

US Patent
LigandPNGBDBM50180306(8-(6-bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-iso...)
Affinity DataEC50:  38.8nMAssay 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 Depth
Date in BDB:
3/11/2021
Entry Details
Go to US Patent
PDB3D3D Structure (crystal)
TargetReceptor tyrosine-protein kinase erbB-2(Human)
Sloan-Kettering Institute For Cancer Research

US Patent
LigandPNGBDBM50180306(8-(6-bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-iso...)
Affinity DataIC50: 205nMAssay 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 Depth
Date in BDB:
3/11/2021
Entry Details
Go to US Patent