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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Heat shock protein HSP 90-alpha/90-beta' and Ligand = 'BDBM50485864'   
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))
BDBM50485864
PNG
(CHEMBL2170475)
Show SMILES CC(C)C[C@H](N)C(=O)N1CCC(CCn2c(Sc3cc4OCOc4cc3Br)nc3c(N)ncnc23)CC1 |r|
Show InChI InChI=1S/C25H32BrN7O3S/c1-14(2)9-17(27)24(34)32-6-3-15(4-7-32)5-8-33-23-21(22(28)29-12-30-23)31-25(33)37-20-11-19-18(10-16(20)26)35-13-36-19/h10-12,14-15,17H,3-9,13,27H2,1-2H3,(H2,28,29,30)/t17-/m0/s1
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n/an/a 68n/an/an/an/an/an/a



Myrexis Inc.

Curated by ChEMBL


Assay Description
Inhibition of human HSP90 using BODIPY labelled geldanamycin as substrate by fluorescence polarization assay


J Med Chem 55: 7480-501 (2012)


Article DOI: 10.1021/jm3004619
BindingDB Entry DOI: 10.7270/Q2CC13JM
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))
BDBM50485864
PNG
(CHEMBL2170475)
Show SMILES CC(C)C[C@H](N)C(=O)N1CCC(CCn2c(Sc3cc4OCOc4cc3Br)nc3c(N)ncnc23)CC1 |r|
Show InChI InChI=1S/C25H32BrN7O3S/c1-14(2)9-17(27)24(34)32-6-3-15(4-7-32)5-8-33-23-21(22(28)29-12-30-23)31-25(33)37-20-11-19-18(10-16(20)26)35-13-36-19/h10-12,14-15,17H,3-9,13,27H2,1-2H3,(H2,28,29,30)/t17-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 110n/an/an/an/an/an/a



Myrexis Inc.

Curated by ChEMBL


Assay Description
Inhibition of human HSP90 in HCT116 cells expressing Her2 gene assessed as degradation of Her2 after 4 hrs by luciferase reporter gene assay


J Med Chem 55: 7480-501 (2012)


Article DOI: 10.1021/jm3004619
BindingDB Entry DOI: 10.7270/Q2CC13JM
More data for this
Ligand-Target Pair