BindingDB PrimarySearch

BDBM15374 9-butyl-8-(3,4,5-trimethoxybenzyl)-9H-purin-6-amine::9-butyl-8-[(3,4,5-trimethoxyphenyl)methyl]-9H-purin-6-amine::CHEMBL113690::PU3::Purine-Based Inhibitor 1

SMILES: CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc2c(N)ncnc12

InChI Key: InChIKey=TUOSCZDRWRYPRS-UHFFFAOYSA-N

Data: 3 IC50 3 EC50

PDB links: 2 PDB IDs match this monomer. 3 PDB IDs contain this monomer as substructures. 3 PDB IDs contain inhibitors having a similarity of 90% to this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 15374
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) (Saccharomyces cerevisiae)	BDBM15374 (9-butyl-8-(3,4,5-trimethoxybenzyl)-9H-purin-6-amin...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	7.4	37
Vernalis (R&D) Ltd					Assay Description The HSP90 ATPase activity was determined by following the procedure of malachite green assay. The assay is based on quantitation of the green complex...				Chem Biol 11: 775-85 (2004) Article DOI: 10.1016/j.chembiol.2004.03.033 BindingDB Entry DOI: 10.7270/Q2RX99BC
Vernalis (R&D) Ltd					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM15374 (9-butyl-8-(3,4,5-trimethoxybenzyl)-9H-purin-6-amin...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	n/a	n/a	4.00E+4	n/a	n/a	7.2	37
Conforma Therapeutics Corporation					Assay Description EC50 was defined as the concentration of the compound at which there was 50% degradation of the Her-2/neu protein in MCF7 breast carcinoma cells. Sam...				J Med Chem 49: 817-28 (2006) Article DOI: 10.1021/jm0503087 BindingDB Entry DOI: 10.7270/Q2BC3WT5
Conforma Therapeutics Corporation					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat Shock Protein 90 (Hsp90) (Homo sapiens (Human))	BDBM15374 (9-butyl-8-(3,4,5-trimethoxybenzyl)-9H-purin-6-amin...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
RiboTargets Ltd Curated by ChEMBL					Assay Description Inhibition of ATP-ase activity in human colon tumour cell line (HCT116)				Bioorg Med Chem Lett 14: 325-8 (2003) BindingDB Entry DOI: 10.7270/Q2P55MX0
RiboTargets Ltd Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM15374 (9-butyl-8-(3,4,5-trimethoxybenzyl)-9H-purin-6-amin...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	n/a	n/a	1.50E+4	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				3D Structure (crystal)
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM15374 (9-butyl-8-(3,4,5-trimethoxybenzyl)-9H-purin-6-amin...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	1.00E+3	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 MCF7 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 90 (Hsp90) (Homo sapiens (Human))	BDBM15374 (9-butyl-8-(3,4,5-trimethoxybenzyl)-9H-purin-6-amin...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	n/a	n/a	3.20E+3	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Binding affinity towards Heat shock protein HSP 90-alpha inhibitor				Bioorg Med Chem Lett 13: 3975-8 (2003) BindingDB Entry DOI: 10.7270/Q2W958KM
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)