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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 = 'BDBM50343370'   
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))
BDBM50343370
PNG
(2-Amino-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)p...)
Show SMILES Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCCC(F)(F)F)C(=O)NC1CCC1 |(-3.45,1.38,;-2.38,.77,;-1.03,1.55,;.3,.77,;1.76,1.24,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-1.02,-3.09,;.32,-3.85,;1.38,-3.22,;.33,-5.39,;-.99,-6.17,;-.98,-7.41,;-2.34,-5.42,;-2.35,-3.88,;-3.69,-3.12,;-5.02,-3.91,;-6.36,-3.15,;-7.69,-3.94,;-9.03,-3.19,;-10.11,-2.58,;-10.09,-3.81,;-9.05,-1.95,;4.2,.04,;4.83,-1.02,;4.95,1.38,;6.49,1.4,;7.51,2.5,;8.61,1.43,;7.54,.33,)|
Show InChI InChI=1S/C21H22Cl2F3N5O2/c22-11-7-14(23)17(16(8-11)33-6-2-5-21(24,25)26)18-13-9-31(10-15(13)29-19(27)30-18)20(32)28-12-3-1-4-12/h7-8,12H,1-6,9-10H2,(H,28,32)(H2,27,29,30)
PDB
MMDB

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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
3D
3D Structure (crystal)