BDBM15378 9-butyl-8-(2,5-dimethoxybenzyl)-9H-purin-6-amine::9-butyl-8-[(2,5-dimethoxyphenyl)methyl]-9H-purin-6-amine::CHEMBL113194::PU7::Purine-Based Inhibitor 5

SMILES: CCCCn1c(Cc2cc(OC)ccc2OC)nc2c(N)ncnc12

InChI Key: InChIKey=PPFZLLAIQRZNJE-UHFFFAOYSA-N

Data: 2 IC50  1 EC50

PDB links: 1 PDB ID matches this monomer. 2 PDB IDs contain this monomer as substructures. 2 PDB IDs contain inhibitors having a similarity of 90% to this monomer.

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 15378   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Heat Shock Protein 90 (Hsp90) (Saccharomyces cerevisiae)	BDBM15378 (9-butyl-8-(2,5-dimethoxybenzyl)-9H-purin-6-amine |...) Show SMILES CCCCn1c(Cc2cc(OC)ccc2OC)nc2c(N)ncnc12 Show InChI InChI=1S/C18H23N5O2/c1-4-5-8-23-15(22-16-17(19)20-11-21-18(16)23)10-12-9-13(24-2)6-7-14(12)25-3/h6-7,9,11H,4-5,8,10H2,1-3H3,(H2,19,20,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	4.10E+4	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
					More data for this Ligand-Target Pair
Heat Shock Protein 90 (Hsp90) (Homo sapiens (Human))	BDBM15378 (9-butyl-8-(2,5-dimethoxybenzyl)-9H-purin-6-amine |...) Show SMILES CCCCn1c(Cc2cc(OC)ccc2OC)nc2c(N)ncnc12 Show InChI InChI=1S/C18H23N5O2/c1-4-5-8-23-15(22-16-17(19)20-11-21-18(16)23)10-12-9-13(24-2)6-7-14(12)25-3/h6-7,9,11H,4-5,8,10H2,1-3H3,(H2,19,20,21)	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	4.10E+4	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
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM15378 (9-butyl-8-(2,5-dimethoxybenzyl)-9H-purin-6-amine |...) Show SMILES CCCCn1c(Cc2cc(OC)ccc2OC)nc2c(N)ncnc12 Show InChI InChI=1S/C18H23N5O2/c1-4-5-8-23-15(22-16-17(19)20-11-21-18(16)23)10-12-9-13(24-2)6-7-14(12)25-3/h6-7,9,11H,4-5,8,10H2,1-3H3,(H2,19,20,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	n/a	1.20E+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
					More data for this Ligand-Target Pair				3D Structure (crystal)