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BDBM15377 8-(1,3-benzodioxol-5-ylmethyl)-9-butyl-9H-purin-6-amine::8-(2H-1,3-benzodioxol-5-ylmethyl)-9-butyl-9H-purin-6-amine::CHEMBL326564::PU6::Purine-Based Inhibitor 4

SMILES: CCCCn1c(Cc2ccc3OCOc3c2)nc2c(N)ncnc12

InChI Key: InChIKey=JCDXXNIRWRRGBX-UHFFFAOYSA-N

Data: 2 IC50

PDB links: 1 PDB ID matches this monomer. 1 PDB ID contains this monomer as substructures. 1 PDB ID contains 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 2 hits for monomerid = 15377   
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))
BDBM15377
PNG
(8-(1,3-benzodioxol-5-ylmethyl)-9-butyl-9H-purin-6-...)
Show SMILES CCCCn1c(Cc2ccc3OCOc3c2)nc2c(N)ncnc12
Show InChI InChI=1S/C17H19N5O2/c1-2-3-6-22-14(21-15-16(18)19-9-20-17(15)22)8-11-4-5-12-13(7-11)24-10-23-12/h4-5,7,9H,2-3,6,8,10H2,1H3,(H2,18,19,20)
KEGG

GoogleScholar
AffyNet 
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 1.53E+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)
BDBM15377
PNG
(8-(1,3-benzodioxol-5-ylmethyl)-9-butyl-9H-purin-6-...)
Show SMILES CCCCn1c(Cc2ccc3OCOc3c2)nc2c(N)ncnc12
Show InChI InChI=1S/C17H19N5O2/c1-2-3-6-22-14(21-15-16(18)19-9-20-17(15)22)8-11-4-5-12-13(7-11)24-10-23-12/h4-5,7,9H,2-3,6,8,10H2,1H3,(H2,18,19,20)
PDB
MMDB

SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 1.53E+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