BDBM15380 8-(2-chloro-3,4,5-trimethoxybenzyl)-9-pent-4-ynyl-9H-purin-6-amine::8-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-9-(pent-4-yn-1-yl)-9H-purin-6-amine::CHEMBL326523::PU9::Purine-Based Inhibitor 7

SMILES: COc1cc(Cc2nc3c(N)ncnc3n2CCCC#C)c(Cl)c(OC)c1OC

InChI Key: InChIKey=WUJFGZAAFADPSF-UHFFFAOYSA-N

Data: 2 IC50

PDB links: 1 PDB ID matches 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 2 hits for monomerid = 15380   

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) (Homo sapiens (human))	BDBM15380 (8-(2-chloro-3,4,5-trimethoxybenzyl)-9-pent-4-ynyl-...) Show SMILES COc1cc(Cc2nc3c(N)ncnc3n2CCCC#C)c(Cl)c(OC)c1OC Show InChI InChI=1S/C20H22ClN5O3/c1-5-6-7-8-26-14(25-16-19(22)23-11-24-20(16)26)10-12-9-13(27-2)17(28-3)18(29-4)15(12)21/h1,9,11H,6-8,10H2,2-4H3,(H2,22,23,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem 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)				Citation and Details
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat Shock Protein 90 (Hsp90) (Saccharomyces cerevisiae)	BDBM15380 (8-(2-chloro-3,4,5-trimethoxybenzyl)-9-pent-4-ynyl-...) Show SMILES COc1cc(Cc2nc3c(N)ncnc3n2CCCC#C)c(Cl)c(OC)c1OC Show InChI InChI=1S/C20H22ClN5O3/c1-5-6-7-8-26-14(25-16-19(22)23-11-24-20(16)26)10-12-9-13(27-2)17(28-3)18(29-4)15(12)21/h1,9,11H,6-8,10H2,2-4H3,(H2,22,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem 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)
					More data for this Ligand-Target Pair