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PDB code 2BRC

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
Heat Shock Protein 90 (Hsp90)

  (214/214 = 100%)
(Saccharomyces cerevisiae)
BDBM15362
PNG
(4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1...)
Show SMILES CCc1cc(-c2n[nH]c(C)c2-c2ccc3OCCOc3c2)c(O)cc1O
Show InChI InChI=1S/C20H20N2O4/c1-3-12-8-14(16(24)10-15(12)23)20-19(11(2)21-22-20)13-4-5-17-18(9-13)26-7-6-25-17/h4-5,8-10,23-24H,3,6-7H2,1-2H3,(H,21,22)
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n/an/a 7.10E+3n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of yeast Hsp90 ATPase activity


Bioorg Med Chem Lett 15: 3338-43 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.046
BindingDB Entry DOI: 10.7270/Q22808T2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock Protein 90 (Hsp90)

  (214/214 = 100%)
(Saccharomyces cerevisiae)
BDBM15362
PNG
(4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1...)
Show SMILES CCc1cc(-c2n[nH]c(C)c2-c2ccc3OCCOc3c2)c(O)cc1O
Show InChI InChI=1S/C20H20N2O4/c1-3-12-8-14(16(24)10-15(12)23)20-19(11(2)21-22-20)13-4-5-17-18(9-13)26-7-6-25-17/h4-5,8-10,23-24H,3,6-7H2,1-2H3,(H,21,22)
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n/an/a 8.90E+3n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Binding affinity to yeast Hsp90 ATPase activity


Bioorg Med Chem 17: 2225-35 (2009)


Article DOI: 10.1016/j.bmc.2008.10.087
BindingDB Entry DOI: 10.7270/Q2T72JCS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock Protein 90 (Hsp90)

  (214/214 = 100%)
(Saccharomyces cerevisiae)
BDBM15362
PNG
(4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1...)
Show SMILES CCc1cc(-c2n[nH]c(C)c2-c2ccc3OCCOc3c2)c(O)cc1O
Show InChI InChI=1S/C20H20N2O4/c1-3-12-8-14(16(24)10-15(12)23)20-19(11(2)21-22-20)13-4-5-17-18(9-13)26-7-6-25-17/h4-5,8-10,23-24H,3,6-7H2,1-2H3,(H,21,22)
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PC cid
PC sid
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Article
PubMed
n/an/a 8.90E+3n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of yeast Hsp90 ATPase activity


Bioorg Med Chem Lett 15: 3338-43 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.046
BindingDB Entry DOI: 10.7270/Q22808T2
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