BindingDB PrimarySearch

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 15 hits for monomerid = 50165272
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 90 (Hsp90) (Homo sapiens (Human))	BDBM50165272 (8-(6-Bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-pent-4...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	300	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 protein as degradation of HER2 kinase in SKBr3 cells				J Med Chem 48: 2892-905 (2005) Article DOI: 10.1021/jm049012b BindingDB Entry DOI: 10.7270/Q2N29WF6
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM50165272 (8-(6-Bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-pent-4...) Show SMILES Show InChI	PDB MMDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	365	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-alpha (Mus musculus)	BDBM50165272 (8-(6-Bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-pent-4...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	30	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha				J Med Chem 48: 2892-905 (2005) Article DOI: 10.1021/jm049012b BindingDB Entry DOI: 10.7270/Q2N29WF6
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50165272 (8-(6-Bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-pent-4...) 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 UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	4.02E+4	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Effective concentration of compound against heat shock protein HSP90 determined in normal brain cells				J Med Chem 48: 2892-905 (2005) Article DOI: 10.1021/jm049012b BindingDB Entry DOI: 10.7270/Q2N29WF6
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50165272 (8-(6-Bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-pent-4...) 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 UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	6.53E+4	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Effective concentration of compound against heat shock protein HSP90 determined in normal heart cells				J Med Chem 48: 2892-905 (2005) Article DOI: 10.1021/jm049012b BindingDB Entry DOI: 10.7270/Q2N29WF6
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50165272 (8-(6-Bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-pent-4...) 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 UniChem Patents Similars	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
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50165272 (8-(6-Bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-pent-4...) 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 UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	77.1	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
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50165272 (8-(6-Bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-pent-4...) 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 UniChem Patents Similars	Article PubMed	n/a	n/a	365	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
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50165272 (8-(6-Bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-pent-4...) 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 UniChem Patents Similars	Article PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
Hokkaido University Curated by ChEMBL					Assay Description Displacement of biotin-labeled geldanamycin from N-terminal His-tagged human recombinant HSP90alpha expressed in Escherichia coli				Bioorg Med Chem 18: 5732-7 (2010) Article DOI: 10.1016/j.bmc.2010.05.075 BindingDB Entry DOI: 10.7270/Q2JQ117R
Hokkaido University Curated by ChEMBL					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50165272 (8-(6-Bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-pent-4...) 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 UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	30	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Inhibition of Hsp90				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
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50165272 (8-(6-Bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-pent-4...) 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 UniChem Patents Similars	Article PubMed	n/a	n/a	300	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
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50165272 (8-(6-Bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-pent-4...) 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 UniChem Patents Similars	US Patent	n/a	n/a	n/a	n/a	30	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
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM50165272 (8-(6-Bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-pent-4...) Show SMILES Show InChI	PDB MMDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	300	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-alpha (Homo sapiens (Human))	BDBM50165272 (8-(6-Bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-pent-4...) 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 UniChem Patents Similars	US Patent	n/a	n/a	n/a	n/a	50.8	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-alpha (Homo sapiens (Human))	BDBM50165272 (8-(6-Bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-pent-4...) 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 UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	1.47E+4	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Effective concentration of compound against heat shock protein HSP90 determined in normal lung cells				J Med Chem 48: 2892-905 (2005) Article DOI: 10.1021/jm049012b BindingDB Entry DOI: 10.7270/Q2N29WF6
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					More data for this Ligand-Target Pair