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PDB code 1UY6

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 3 hits Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
HSP90 and hnRNPA2/B1

  (196/213 = 92%)
(Homo sapiens (human))
BDBM15374
PNG
(9-butyl-8-(3,4,5-trimethoxybenzyl)-9H-purin-6-amin...)
Show SMILES CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc2c(N)ncnc12
Show InChI InChI=1S/C19H25N5O3/c1-5-6-7-24-15(23-16-18(20)21-11-22-19(16)24)10-12-8-13(25-2)17(27-4)14(9-12)26-3/h8-9,11H,5-7,10H2,1-4H3,(H2,20,21,22)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human MCF7 cells assessed as Her2 degradation


Bioorg Med Chem 17: 2225-35 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HSP90 and hnRNPA2/B1

  (196/213 = 92%)
(Homo sapiens (human))
BDBM15374
PNG
(9-butyl-8-(3,4,5-trimethoxybenzyl)-9H-purin-6-amin...)
Show SMILES CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc2c(N)ncnc12
Show InChI InChI=1S/C19H25N5O3/c1-5-6-7-24-15(23-16-18(20)21-11-22-19(16)24)10-12-8-13(25-2)17(27-4)14(9-12)26-3/h8-9,11H,5-7,10H2,1-4H3,(H2,20,21,22)
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n/an/an/an/a 4.00E+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)
HSP90 and hnRNPA2/B1

  (196/213 = 92%)
(Homo sapiens (human))
BDBM15374
PNG
(9-butyl-8-(3,4,5-trimethoxybenzyl)-9H-purin-6-amin...)
Show SMILES CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc2c(N)ncnc12
Show InChI InChI=1S/C19H25N5O3/c1-5-6-7-24-15(23-16-18(20)21-11-22-19(16)24)10-12-8-13(25-2)17(27-4)14(9-12)26-3/h8-9,11H,5-7,10H2,1-4H3,(H2,20,21,22)
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n/an/an/an/a 1.50E+4n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Hsp90


Bioorg Med Chem 17: 2225-35 (2009)

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

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output