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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 = 'BDBM50343368'   
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))
BDBM50343368
PNG
(2-Amino-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)p...)
Show SMILES CC(C)NC(=O)N1Cc2nc(N)nc(c2C1)-c1c(Cl)cc(Cl)cc1OCCCC(F)(F)F |(-1.25,-15.77,;-2.79,-15.78,;-3.57,-14.45,;-3.56,-17.11,;-5.1,-17.12,;-5.87,-15.79,;-5.86,-18.46,;-7.39,-18.63,;-7.7,-20.13,;-9.03,-20.9,;-9.03,-22.44,;-10.37,-23.21,;-7.7,-23.21,;-6.36,-22.44,;-6.37,-20.89,;-5.23,-19.86,;-5.04,-23.21,;-5.04,-24.75,;-6.37,-25.52,;-3.7,-25.52,;-2.37,-24.75,;-1.03,-25.51,;-2.38,-23.2,;-3.71,-22.44,;-3.72,-20.9,;-2.39,-20.12,;-1.05,-20.89,;.28,-20.11,;1.62,-20.87,;2.95,-20.1,;1.62,-22.41,;2.94,-21.64,)|
Show InChI InChI=1S/C20H22Cl2F3N5O2/c1-10(2)27-19(31)30-8-12-14(9-30)28-18(26)29-17(12)16-13(22)6-11(21)7-15(16)32-5-3-4-20(23,24)25/h6-7,10H,3-5,8-9H2,1-2H3,(H,27,31)(H2,26,28,29)
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

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Article
PubMed
21n/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
BindingDB Entry DOI: 10.7270/Q2Z320M5
More data for this
Ligand-Target Pair