BindingDB logo
myBDB logout

BDBM15382 8-(2,5-dimethoxybenzyl)-2-fluoro-7H-purin-6-amine::8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-7H-purin-6-amine::CHEMBL324951::PU2::Purine-Based Inhibitor 9

SMILES: COc1ccc(OC)c(Cc2nc3nc(F)nc(N)c3[nH]2)c1

InChI Key: InChIKey=MWHAHELTVGJGFJ-UHFFFAOYSA-N

Data: 2 IC50

PDB links: 1 PDB ID matches this monomer. 2 PDB IDs contain this monomer as substructures.

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 = 15382   
Target
(Institution)
LigandTarget
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
pHTemp
°C
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (human))
BDBM15382
PNG
(8-(2,5-dimethoxybenzyl)-2-fluoro-7H-purin-6-amine ...)
Show SMILES COc1ccc(OC)c(Cc2nc3nc(F)nc(N)c3[nH]2)c1
Show InChI InChI=1S/C14H14FN5O2/c1-21-8-3-4-9(22-2)7(5-8)6-10-17-11-12(16)19-14(15)20-13(11)18-10/h3-5H,6H2,1-2H3,(H3,16,17,18,19,20)
KEGG

GoogleScholar
AffyNet 
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem
AffyNet 
Article
PubMed
n/an/a 5.35E+4n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM15382
PNG
(8-(2,5-dimethoxybenzyl)-2-fluoro-7H-purin-6-amine ...)
Show SMILES COc1ccc(OC)c(Cc2nc3nc(F)nc(N)c3[nH]2)c1
Show InChI InChI=1S/C14H14FN5O2/c1-21-8-3-4-9(22-2)7(5-8)6-10-17-11-12(16)19-14(15)20-13(11)18-10/h3-5H,6H2,1-2H3,(H3,16,17,18,19,20)
PDB
MMDB

SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem
AffyNet 
Article
PubMed
n/an/a 5.35E+4n/an/an/an/a7.437



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