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 = 'BDBM50520040'   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM50520040 (CHEMBL4438741) Show SMILES Nc1ncc(cn1)-c1nc2CN(CCc2c(n1)N1CCOCC1)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F Show InChI InChI=1S/C31H28FN9O3/c32-24-6-5-18(14-25-20-3-1-2-4-21(20)29(42)39-38-25)13-23(24)30(43)41-8-7-22-26(17-41)36-27(19-15-34-31(33)35-16-19)37-28(22)40-9-11-44-12-10-40/h1-6,13,15-16H,7-12,14,17H2,(H,39,42)(H2,33,34,35)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.80	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr by ADP-glo plus luminescence assay				J Med Chem 63: 122-139 (2020) Article DOI: 10.1021/acs.jmedchem.9b00622 BindingDB Entry DOI: 10.7270/Q21G0QPD
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM50520040 (CHEMBL4438741) Show SMILES Nc1ncc(cn1)-c1nc2CN(CCc2c(n1)N1CCOCC1)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F Show InChI InChI=1S/C31H28FN9O3/c32-24-6-5-18(14-25-20-3-1-2-4-21(20)29(42)39-38-25)13-23(24)30(43)41-8-7-22-26(17-41)36-27(19-15-34-31(33)35-16-19)37-28(22)40-9-11-44-12-10-40/h1-6,13,15-16H,7-12,14,17H2,(H,39,42)(H2,33,34,35)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	69	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114109 BindingDB Entry DOI: 10.7270/Q2XK8KKJ
					More data for this Ligand-Target Pair