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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform' and Ligand = 'BDBM50459018'   
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))
BDBM50459018
PNG
(CHEMBL4166405)
Show SMILES COCc1ccc(cn1)-c1cc2c(N[C@@H](C)c3ccn(C)n3)c(cnc2cc1F)C(N)=O |r|
Show InChI InChI=1S/C23H23FN6O2/c1-13(20-6-7-30(2)29-20)28-22-17-8-16(14-4-5-15(12-32-3)26-10-14)19(24)9-21(17)27-11-18(22)23(25)31/h4-11,13H,12H2,1-3H3,(H2,25,31)(H,27,28)/t13-/m0/s1
PDB
MMDB

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MCE
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 445n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PI3Kalpha using PIP2/ATP as substrate incubated for 20 mins followed by substrate addition by Kinase Glo reagent base...


J Med Chem 59: 6281-92 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00519
BindingDB Entry DOI: 10.7270/Q2NV9NR8
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50459018
PNG
(CHEMBL4166405)
Show SMILES COCc1ccc(cn1)-c1cc2c(N[C@@H](C)c3ccn(C)n3)c(cnc2cc1F)C(N)=O |r|
Show InChI InChI=1S/C23H23FN6O2/c1-13(20-6-7-30(2)29-20)28-22-17-8-16(14-4-5-15(12-32-3)26-10-14)19(24)9-21(17)27-11-18(22)23(25)31/h4-11,13H,12H2,1-3H3,(H2,25,31)(H,27,28)/t13-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.88E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha in human BT474 cells assessed as reduction in AKT phosphorylation at Thr-308 residue


J Med Chem 59: 6281-92 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00519
BindingDB Entry DOI: 10.7270/Q2NV9NR8
More data for this
Ligand-Target Pair