BindingDB logo
myBDB logout

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.

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)
LigandTarget/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
pHTemp
°C
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM15378
PNG
(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/an/a 4.10E+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
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (human))
BDBM15378
PNG
(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

GoogleScholar
AffyNet 
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
PubMed
n/an/a 4.10E+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
3D
3D Structure (crystal)
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM15378
PNG
(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

MMDB
PDB
Article
PubMed
n/an/an/an/a 1.20E+4n/an/a7.237



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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)