BindingDB PrimarySearch

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.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 10 hits for monomerid = 50180301
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50180301 (2-FLUORO-8-[(6-IODO-1,3-BENZODIOXOL-5-YL)METHYL]-9...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	80	n/a	n/a	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Inhibition of Her2 degradation in human breast cancer SKBr3 cell line				J Med Chem 49: 381-90 (2006) Article DOI: 10.1021/jm0508078 BindingDB Entry DOI: 10.7270/Q2Q52P71
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50180301 (2-FLUORO-8-[(6-IODO-1,3-BENZODIOXOL-5-YL)METHYL]-9...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	6.90E+3	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Binding affinity to Hsp90 in heart tissue				J Med Chem 49: 381-90 (2006) Article DOI: 10.1021/jm0508078 BindingDB Entry DOI: 10.7270/Q2Q52P71
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50180301 (2-FLUORO-8-[(6-IODO-1,3-BENZODIOXOL-5-YL)METHYL]-9...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	39.1	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Inhibitory activity against Hsp90 in human breast cancer MDA-MB-468 cell line				J Med Chem 49: 381-90 (2006) Article DOI: 10.1021/jm0508078 BindingDB Entry DOI: 10.7270/Q2Q52P71
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50180301 (2-FLUORO-8-[(6-IODO-1,3-BENZODIOXOL-5-YL)METHYL]-9...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	2.40E+3	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Binding affinity to Hsp90 in lung tissue				J Med Chem 49: 381-90 (2006) Article DOI: 10.1021/jm0508078 BindingDB Entry DOI: 10.7270/Q2Q52P71
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM50180301 (2-FLUORO-8-[(6-IODO-1,3-BENZODIOXOL-5-YL)METHYL]-9...) Show SMILES Show InChI	PDB MMDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	US Patent	n/a	n/a	80	n/a	n/a	n/a	n/a	n/a	n/a
Sloan-Kettering Institute for Cancer Research US Patent					Assay Description The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and ...				US Patent US10676476 (2020)
Sloan-Kettering Institute for Cancer Research US Patent					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50180301 (2-FLUORO-8-[(6-IODO-1,3-BENZODIOXOL-5-YL)METHYL]-9...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	90	n/a	n/a	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Inhibition of Hsp90 in human SKBR3 cells assessed as Her2 degradation				Bioorg Med Chem 17: 2225-35 (2009) Article DOI: 10.1016/j.bmc.2008.10.087 BindingDB Entry DOI: 10.7270/Q2T72JCS
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50180301 (2-FLUORO-8-[(6-IODO-1,3-BENZODIOXOL-5-YL)METHYL]-9...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	22	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Binding affinity to Hsp90 by fluorescence polarization assay				Bioorg Med Chem 17: 2225-35 (2009) Article DOI: 10.1016/j.bmc.2008.10.087 BindingDB Entry DOI: 10.7270/Q2T72JCS
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Hsp90 co-chaperone (Homo sapiens (Human))	BDBM50180301 (2-FLUORO-8-[(6-IODO-1,3-BENZODIOXOL-5-YL)METHYL]-9...) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	US Patent	n/a	n/a	n/a	n/a	60.7	n/a	n/a	n/a	n/a
Sloan-Kettering Institute for Cancer Research US Patent					Assay 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...				US Patent US10336757 (2019) BindingDB Entry DOI: 10.7270/Q2VT1VF6
Sloan-Kettering Institute for Cancer Research US Patent					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50180301 (2-FLUORO-8-[(6-IODO-1,3-BENZODIOXOL-5-YL)METHYL]-9...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB US Patent	n/a	n/a	n/a	n/a	50.4	n/a	n/a	n/a	n/a
Sloan-Kettering Institute for Cancer Research US Patent					Assay Description The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and ...				US Patent US10676476 (2020)
Sloan-Kettering Institute for Cancer Research US Patent					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50180301 (2-FLUORO-8-[(6-IODO-1,3-BENZODIOXOL-5-YL)METHYL]-9...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	50.4	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Inhibitory activity against Hsp90 in human breast cancer SKBr3 cell line				J Med Chem 49: 381-90 (2006) Article DOI: 10.1021/jm0508078 BindingDB Entry DOI: 10.7270/Q2Q52P71
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)