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PubMed code 14592488

Compile data set for download or QSAR
Found 2 hits of 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 HSP 90-alpha/90-beta


(Homo sapiens (Human))
BDBM15359
PNG
((4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2N=CC=C |r,w:16.16,38.39,t:28|
Show InChI InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-12,15-17,19,24-25,27,29,35-37H,1,13-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9?,18-10?,20-15+,33-12?/t17-,19+,24+,25+,27-,29+/m1/s1
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PubMed
n/an/an/an/a 110n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Binding affinity towards Heat shock protein HSP 90-alpha inhibitor


Bioorg Med Chem Lett 13: 3975-8 (2003)


BindingDB Entry DOI: 10.7270/Q2W958KM
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(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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PubMed
n/an/an/an/a 3.20E+3n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Binding affinity towards Heat shock protein HSP 90-alpha inhibitor


Bioorg Med Chem Lett 13: 3975-8 (2003)


BindingDB Entry DOI: 10.7270/Q2W958KM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
* indicates data uncertainty>20%