BDBM50520031 CHEMBL4436980

SMILES: Nc1ccc(c(F)c1)-c1nc(nc(n1)N1CCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCOCC1

InChI Key: InChIKey=AVOBSJNOVKNJNP-UHFFFAOYSA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50520031   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/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))	BDBM50520031 (CHEMBL4436980) Show SMILES Nc1ccc(c(F)c1)-c1nc(nc(n1)N1CCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCOCC1 Show InChI InChI=1S/C33H31F2N9O3/c34-26-8-5-20(18-28-22-3-1-2-4-23(22)30(45)41-40-28)17-25(26)31(46)42-9-11-43(12-10-42)32-37-29(24-7-6-21(36)19-27(24)35)38-33(39-32)44-13-15-47-16-14-44/h1-8,17,19H,9-16,18,36H2,(H,41,45)	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	708	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
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50520031 (CHEMBL4436980) Show SMILES Nc1ccc(c(F)c1)-c1nc(nc(n1)N1CCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCOCC1 Show InChI InChI=1S/C33H31F2N9O3/c34-26-8-5-20(18-28-22-3-1-2-4-23(22)30(45)41-40-28)17-25(26)31(46)42-9-11-43(12-10-42)32-37-29(24-7-6-21(36)19-27(24)35)38-33(39-32)44-13-15-47-16-14-44/h1-8,17,19H,9-16,18,36H2,(H,41,45)	PDB MMDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.724	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of recombinant human PARP1 using histone as substrate after 1 hr in presence of biotinylated NAD+ by ELISA				J Med Chem 63: 122-139 (2020) Article DOI: 10.1021/acs.jmedchem.9b00622
					More data for this Ligand-Target Pair