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BDBM15385 8-(1,3-benzodioxol-5-ylmethyl)-9-butyl-2-fluoro-9H-purin-6-amine::8-(2H-1,3-benzodioxol-5-ylmethyl)-9-butyl-2-fluoro-9H-purin-6-amine::CHEMBL109822::PUX::Purine-Based Inhibitor 12

SMILES: CCCCn1c(Cc2ccc3OCOc3c2)nc2c(N)nc(F)nc12

InChI Key: InChIKey=ARWHTQLGMWHTAZ-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 = 15385   
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)


(Homo sapiens (Human))
BDBM15385
PNG
(8-(1,3-benzodioxol-5-ylmethyl)-9-butyl-2-fluoro-9H...)
Show SMILES CCCCn1c(Cc2ccc3OCOc3c2)nc2c(N)nc(F)nc12
Show InChI InChI=1S/C17H18FN5O2/c1-2-3-6-23-13(20-14-15(19)21-17(18)22-16(14)23)8-10-4-5-11-12(7-10)25-9-24-11/h4-5,7H,2-3,6,8-9H2,1H3,(H2,19,21,22)
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PC cid
PC sid
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Similars

PDB
Article
PubMed
n/an/a 1.71E+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)


Article DOI: 10.1016/j.bmcl.2003.11.011
BindingDB Entry DOI: 10.7270/Q2P55MX0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM15385
PNG
(8-(1,3-benzodioxol-5-ylmethyl)-9-butyl-2-fluoro-9H...)
Show SMILES CCCCn1c(Cc2ccc3OCOc3c2)nc2c(N)nc(F)nc12
Show InChI InChI=1S/C17H18FN5O2/c1-2-3-6-23-13(20-14-15(19)21-17(18)22-16(14)23)8-10-4-5-11-12(7-10)25-9-24-11/h4-5,7H,2-3,6,8-9H2,1H3,(H2,19,21,22)
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PC cid
PC sid
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Article
PubMed
n/an/a 1.71E+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)


Article DOI: 10.1016/j.chembiol.2004.03.033
BindingDB Entry DOI: 10.7270/Q2RX99BC
More data for this
Ligand-Target Pair