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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform' and Ligand = 'BDBM50320096'   
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
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50320096
PNG
(1-(2-((7-fluoro-5-methoxy-2-(1,3,5-trimethyl-1H-py...)
Show SMILES COc1cc(F)c2[nH]c(c(\C=C3\Oc4ccc(NC(=O)Nc5cccnc5)cc4C3=O)c2c1)-c1c(C)nn(C)c1C |(-3.89,-40.1,;-3.89,-41.64,;-2.56,-42.41,;-2.56,-43.96,;-1.22,-44.72,;-1.22,-46.26,;.11,-43.95,;1.58,-44.42,;2.48,-43.17,;1.58,-41.92,;2.17,-40.5,;1.41,-39.17,;2.03,-37.76,;.88,-36.74,;.88,-35.21,;-.44,-34.43,;-1.78,-35.21,;-3.11,-34.45,;-3.12,-32.9,;-1.79,-32.13,;-4.46,-32.14,;-4.47,-30.61,;-5.8,-29.86,;-5.81,-28.33,;-4.49,-27.55,;-3.15,-28.31,;-3.14,-29.84,;-1.77,-36.75,;-.44,-37.5,;-.12,-39.01,;-1.16,-40.16,;.11,-42.4,;-1.23,-41.64,;4.02,-43.17,;4.92,-44.42,;4.45,-45.88,;6.39,-43.95,;6.39,-42.4,;7.64,-41.5,;4.92,-41.92,;4.45,-40.46,)|
Show InChI InChI=1S/C30H25FN6O4/c1-15-26(16(2)37(3)36-15)28-21(20-11-19(40-4)12-23(31)27(20)35-28)13-25-29(38)22-10-17(7-8-24(22)41-25)33-30(39)34-18-6-5-9-32-14-18/h5-14,35H,1-4H3,(H2,33,34,39)/b25-13+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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DrugBank
antibodypedia
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AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha


Bioorg Med Chem Lett 20: 3526-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.139
BindingDB Entry DOI: 10.7270/Q2FQ9WSC
More data for this
Ligand-Target Pair