BindingDB PrimarySearch

BDBM50165315 9-Pent-4-ynyl-8-(2,4,5-trichloro-phenylsulfanyl)-9H-purin-6-ylamine::CHEMBL192480::US10676476, Example 2

SMILES: Nc1ncnc2n(CCCC#C)c(Sc3cc(Cl)c(Cl)cc3Cl)nc12

InChI Key: InChIKey=HKCGVSYYAMBCJV-UHFFFAOYSA-N

Data: 6 IC50 2 EC50

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 50165315
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-alpha (Mus musculus)	BDBM50165315 (9-Pent-4-ynyl-8-(2,4,5-trichloro-phenylsulfanyl)-9...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	8.50E+3	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 90 (Hsp90) (Homo sapiens (Human))	BDBM50165315 (9-Pent-4-ynyl-8-(2,4,5-trichloro-phenylsulfanyl)-9...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.80E+4	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
Endoplasmin (Homo sapiens (Human))	BDBM50165315 (9-Pent-4-ynyl-8-(2,4,5-trichloro-phenylsulfanyl)-9...) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	170	n/a	n/a	n/a	n/a	n/a	n/a
Sloan-Kettering Curated by ChEMBL					Assay Description Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay				J Med Chem 58: 3922-43 (2015) Article DOI: 10.1021/acs.jmedchem.5b00197 BindingDB Entry DOI: 10.7270/Q2CC12DD
Sloan-Kettering Curated by ChEMBL					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM50165315 (9-Pent-4-ynyl-8-(2,4,5-trichloro-phenylsulfanyl)-9...) Show SMILES Show InChI	PDB MMDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5.80E+4	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 75 kDa, mitochondrial (Homo sapiens (Human))	BDBM50165315 (9-Pent-4-ynyl-8-(2,4,5-trichloro-phenylsulfanyl)-9...) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.84E+4	n/a	n/a	n/a	n/a	n/a	n/a
Sloan-Kettering Curated by ChEMBL					Assay Description Displacement of PU-FITC3 from recombinant TRAP-1 (unknown origin) after 24 hrs by fluorescence polarization assay				J Med Chem 58: 3922-43 (2015) Article DOI: 10.1021/acs.jmedchem.5b00197 BindingDB Entry DOI: 10.7270/Q2CC12DD
Sloan-Kettering Curated by ChEMBL					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50165315 (9-Pent-4-ynyl-8-(2,4,5-trichloro-phenylsulfanyl)-9...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Sloan-Kettering Curated by ChEMBL					Assay Description Displacement of Cy3B-GM from recombinant Hsp90beta (unknown origin) after 24 hrs by fluorescence polarization assay				J Med Chem 58: 3922-43 (2015) Article DOI: 10.1021/acs.jmedchem.5b00197 BindingDB Entry DOI: 10.7270/Q2CC12DD
Sloan-Kettering Curated by ChEMBL					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50165315 (9-Pent-4-ynyl-8-(2,4,5-trichloro-phenylsulfanyl)-9...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	n/a	8.50E+3	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))	BDBM50165315 (9-Pent-4-ynyl-8-(2,4,5-trichloro-phenylsulfanyl)-9...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Sloan-Kettering Curated by ChEMBL					Assay Description Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay				J Med Chem 58: 3922-43 (2015) Article DOI: 10.1021/acs.jmedchem.5b00197 BindingDB Entry DOI: 10.7270/Q2CC12DD
Sloan-Kettering Curated by ChEMBL					More data for this Ligand-Target Pair