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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)


Citation and Details
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...


Citation and Details
More data for this
Ligand-Target Pair