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BDBM15381 8-(2-chloro-3,4,5-trimethoxybenzyl)-2-fluoro-9-pent-4-ynyl-9H-purin-6-amine::8-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-2-fluoro-9-(pent-4-yn-1-yl)-9H-purin-6-amine::CHEMBL112953::PU1::Purine-Based Inhibitor 8

SMILES: COc1cc(Cc2nc3c(N)nc(F)nc3n2CCCC#C)c(Cl)c(OC)c1OC

InChI Key: InChIKey=KCIOVTSUEXGUFJ-UHFFFAOYSA-N

Data: 3 IC50  3 EC50

PDB links: 1 PDB ID matches this monomer. 2 PDB IDs contain 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 6 hits for monomerid = 15381   
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)


(Saccharomyces cerevisiae)
BDBM15381
PNG
(8-(2-chloro-3,4,5-trimethoxybenzyl)-2-fluoro-9-pen...)
Show SMILES COc1cc(Cc2nc3c(N)nc(F)nc3n2CCCC#C)c(Cl)c(OC)c1OC
Show InChI InChI=1S/C20H21ClFN5O3/c1-5-6-7-8-27-13(24-15-18(23)25-20(22)26-19(15)27)10-11-9-12(28-2)16(29-3)17(30-4)14(11)21/h1,9H,6-8,10H2,2-4H3,(H2,23,25,26)
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PubMed
n/an/a 3.00E+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
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM15381
PNG
(8-(2-chloro-3,4,5-trimethoxybenzyl)-2-fluoro-9-pen...)
Show SMILES COc1cc(Cc2nc3c(N)nc(F)nc3n2CCCC#C)c(Cl)c(OC)c1OC
Show InChI InChI=1S/C20H21ClFN5O3/c1-5-6-7-8-27-13(24-15-18(23)25-20(22)26-19(15)27)10-11-9-12(28-2)16(29-3)17(30-4)14(11)21/h1,9H,6-8,10H2,2-4H3,(H2,23,25,26)
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n/an/an/an/a 1.70E+3n/an/a7.237



Biogen Idec



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 50: 2767-78 (2007)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP90


(Homo sapiens (human))
BDBM15381
PNG
(8-(2-chloro-3,4,5-trimethoxybenzyl)-2-fluoro-9-pen...)
Show SMILES COc1cc(Cc2nc3c(N)nc(F)nc3n2CCCC#C)c(Cl)c(OC)c1OC
Show InChI InChI=1S/C20H21ClFN5O3/c1-5-6-7-8-27-13(24-15-18(23)25-20(22)26-19(15)27)10-11-9-12(28-2)16(29-3)17(30-4)14(11)21/h1,9H,6-8,10H2,2-4H3,(H2,23,25,26)
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n/an/an/an/a 1.20E+3n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Displacement of cy3B-GM from Hsp90alpha


Bioorg Med Chem Lett 16: 4515-8 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (human))
BDBM15381
PNG
(8-(2-chloro-3,4,5-trimethoxybenzyl)-2-fluoro-9-pen...)
Show SMILES COc1cc(Cc2nc3c(N)nc(F)nc3n2CCCC#C)c(Cl)c(OC)c1OC
Show InChI InChI=1S/C20H21ClFN5O3/c1-5-6-7-8-27-13(24-15-18(23)25-20(22)26-19(15)27)10-11-9-12(28-2)16(29-3)17(30-4)14(11)21/h1,9H,6-8,10H2,2-4H3,(H2,23,25,26)
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n/an/a 3.00E+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)


(Homo sapiens (human))
BDBM15381
PNG
(8-(2-chloro-3,4,5-trimethoxybenzyl)-2-fluoro-9-pen...)
Show SMILES COc1cc(Cc2nc3c(N)nc(F)nc3n2CCCC#C)c(Cl)c(OC)c1OC
Show InChI InChI=1S/C20H21ClFN5O3/c1-5-6-7-8-27-13(24-15-18(23)25-20(22)26-19(15)27)10-11-9-12(28-2)16(29-3)17(30-4)14(11)21/h1,9H,6-8,10H2,2-4H3,(H2,23,25,26)
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n/an/a 1.50E+3n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells


J Med Chem 48: 2892-905 (2005)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM15381
PNG
(8-(2-chloro-3,4,5-trimethoxybenzyl)-2-fluoro-9-pen...)
Show SMILES COc1cc(Cc2nc3c(N)nc(F)nc3n2CCCC#C)c(Cl)c(OC)c1OC
Show InChI InChI=1S/C20H21ClFN5O3/c1-5-6-7-8-27-13(24-15-18(23)25-20(22)26-19(15)27)10-11-9-12(28-2)16(29-3)17(30-4)14(11)21/h1,9H,6-8,10H2,2-4H3,(H2,23,25,26)
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n/an/an/an/a 1.70E+3n/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)