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BDBM15380 8-(2-chloro-3,4,5-trimethoxybenzyl)-9-pent-4-ynyl-9H-purin-6-amine::8-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-9-(pent-4-yn-1-yl)-9H-purin-6-amine::CHEMBL326523::PU9::Purine-Based Inhibitor 7

SMILES: COc1cc(Cc2nc3c(N)ncnc3n2CCCC#C)c(Cl)c(OC)c1OC

InChI Key: InChIKey=WUJFGZAAFADPSF-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 = 15380   
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))
BDBM15380
PNG
(8-(2-chloro-3,4,5-trimethoxybenzyl)-9-pent-4-ynyl-...)
Show SMILES COc1cc(Cc2nc3c(N)ncnc3n2CCCC#C)c(Cl)c(OC)c1OC
Show InChI InChI=1S/C20H22ClN5O3/c1-5-6-7-8-26-14(25-16-19(22)23-11-24-20(16)26)10-12-9-13(27-2)17(28-3)18(29-4)15(12)21/h1,9,11H,6-8,10H2,2-4H3,(H2,22,23,24)
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PC cid
PC sid
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PDB
PubMed
n/an/a>2.00E+5n/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)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM15380
PNG
(8-(2-chloro-3,4,5-trimethoxybenzyl)-9-pent-4-ynyl-...)
Show SMILES COc1cc(Cc2nc3c(N)ncnc3n2CCCC#C)c(Cl)c(OC)c1OC
Show InChI InChI=1S/C20H22ClN5O3/c1-5-6-7-8-26-14(25-16-19(22)23-11-24-20(16)26)10-12-9-13(27-2)17(28-3)18(29-4)15(12)21/h1,9,11H,6-8,10H2,2-4H3,(H2,22,23,24)
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Article
PubMed
n/an/a>2.00E+5n/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