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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Heat shock protein HSP 90-alpha' and Ligand = 'BDBM50343372'   
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


(Homo sapiens (Human))
BDBM50343372
PNG
(Amino-4-(2,4-dichloro-6-phenethyloxyphenyl)-5,7-di...)
Show SMILES Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCc1ccccc1)C(=O)NC1CCC1 |(-9.98,-36.78,;-8.65,-36.01,;-8.65,-34.47,;-7.32,-33.7,;-7,-32.19,;-5.48,-32.03,;-4.84,-33.43,;-5.98,-34.46,;-5.98,-36.01,;-7.31,-36.79,;-4.65,-36.78,;-4.65,-38.32,;-5.98,-39.1,;-3.31,-39.09,;-1.98,-38.32,;-.64,-39.09,;-1.99,-36.77,;-3.32,-36.01,;-3.33,-34.47,;-2,-33.69,;-.66,-34.46,;.67,-33.68,;2,-34.45,;3.34,-33.68,;3.33,-32.13,;1.98,-31.37,;.66,-32.15,;-4.71,-30.69,;-5.49,-29.36,;-3.17,-30.68,;-2.4,-29.34,;-.92,-28.94,;-1.33,-27.45,;-2.82,-27.86,)|
Show InChI InChI=1S/C25H25Cl2N5O2/c26-16-11-19(27)22(21(12-16)34-10-9-15-5-2-1-3-6-15)23-18-13-32(14-20(18)30-24(28)31-23)25(33)29-17-7-4-8-17/h1-3,5-6,11-12,17H,4,7-10,13-14H2,(H,29,33)(H2,28,30,31)
PDB
MMDB

NCI pathway
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KEGG

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Article
PubMed
7n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...


J Med Chem 54: 3368-85 (2011)


Article DOI: 10.1021/jm200128m
More data for this
Ligand-Target Pair