BDBM50427321 CHEMBL2325704

SMILES: CS(=O)(=O)C1(CC1)c1cc(nc(n1)-c1cccc2[nH]ccc12)N1CCOCC1

InChI Key: InChIKey=UUEAFRKZMCDHFV-UHFFFAOYSA-N

Data: 8 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 8 hits for monomerid = 50427321   

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
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM50427321 (CHEMBL2325704) Show SMILES CS(=O)(=O)C1(CC1)c1cc(nc(n1)-c1cccc2[nH]ccc12)N1CCOCC1 Show InChI InChI=1S/C20H22N4O3S/c1-28(25,26)20(6-7-20)17-13-18(24-9-11-27-12-10-24)23-19(22-17)15-3-2-4-16-14(15)5-8-21-16/h2-5,8,13,21H,6-7,9-12H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of mTOR-mediated AKT phosphorylation at serine 473 in human MDA-MB-468 cells				J Med Chem 56: 2125-38 (2013) Article DOI: 10.1021/jm301859s BindingDB Entry DOI: 10.7270/Q2VH5Q5C
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM50427321 (CHEMBL2325704) Show SMILES CS(=O)(=O)C1(CC1)c1cc(nc(n1)-c1cccc2[nH]ccc12)N1CCOCC1 Show InChI InChI=1S/C20H22N4O3S/c1-28(25,26)20(6-7-20)17-13-18(24-9-11-27-12-10-24)23-19(22-17)15-3-2-4-16-14(15)5-8-21-16/h2-5,8,13,21H,6-7,9-12H2,1H3	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	360	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of ATR-mediated CHK1 phosphorylation at serine 345 in human HT29 cells after 1 hr in presence of 4-nitroquinoline 1-oxide				J Med Chem 56: 2125-38 (2013) Article DOI: 10.1021/jm301859s BindingDB Entry DOI: 10.7270/Q2VH5Q5C
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM50427321 (CHEMBL2325704) Show SMILES CS(=O)(=O)C1(CC1)c1cc(nc(n1)-c1cccc2[nH]ccc12)N1CCOCC1 Show InChI InChI=1S/C20H22N4O3S/c1-28(25,26)20(6-7-20)17-13-18(24-9-11-27-12-10-24)23-19(22-17)15-3-2-4-16-14(15)5-8-21-16/h2-5,8,13,21H,6-7,9-12H2,1H3	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of ATR-mediated CHK1 phosphorylation at serine 345 in human HT29 cells after 1 hr in presence of 4-nitroquinoline 1-oxide				J Med Chem 56: 2125-38 (2013) Article DOI: 10.1021/jm301859s BindingDB Entry DOI: 10.7270/Q2VH5Q5C
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM50427321 (CHEMBL2325704) Show SMILES CS(=O)(=O)C1(CC1)c1cc(nc(n1)-c1cccc2[nH]ccc12)N1CCOCC1 Show InChI InChI=1S/C20H22N4O3S/c1-28(25,26)20(6-7-20)17-13-18(24-9-11-27-12-10-24)23-19(22-17)15-3-2-4-16-14(15)5-8-21-16/h2-5,8,13,21H,6-7,9-12H2,1H3	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	290	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of ATR in human HT29 cells after 60 mins by Hoechst 33258 staining-based assay				J Med Chem 61: 9889-9907 (2018) Article DOI: 10.1021/acs.jmedchem.8b01187 BindingDB Entry DOI: 10.7270/Q2S46VPQ
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM50427321 (CHEMBL2325704) Show SMILES CS(=O)(=O)C1(CC1)c1cc(nc(n1)-c1cccc2[nH]ccc12)N1CCOCC1 Show InChI InChI=1S/C20H22N4O3S/c1-28(25,26)20(6-7-20)17-13-18(24-9-11-27-12-10-24)23-19(22-17)15-3-2-4-16-14(15)5-8-21-16/h2-5,8,13,21H,6-7,9-12H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	940	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of PI3Kalpha-mediated AKT phosphorylation at threonine 308 in human BT474 cells				J Med Chem 56: 2125-38 (2013) Article DOI: 10.1021/jm301859s BindingDB Entry DOI: 10.7270/Q2VH5Q5C
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM50427321 (CHEMBL2325704) Show SMILES CS(=O)(=O)C1(CC1)c1cc(nc(n1)-c1cccc2[nH]ccc12)N1CCOCC1 Show InChI InChI=1S/C20H22N4O3S/c1-28(25,26)20(6-7-20)17-13-18(24-9-11-27-12-10-24)23-19(22-17)15-3-2-4-16-14(15)5-8-21-16/h2-5,8,13,21H,6-7,9-12H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of mTOR-mediated AKT phosphorylation at serine 473 in human MDA-MB-468 cells				J Med Chem 56: 2125-38 (2013) Article DOI: 10.1021/jm301859s BindingDB Entry DOI: 10.7270/Q2VH5Q5C
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM50427321 (CHEMBL2325704) Show SMILES CS(=O)(=O)C1(CC1)c1cc(nc(n1)-c1cccc2[nH]ccc12)N1CCOCC1 Show InChI InChI=1S/C20H22N4O3S/c1-28(25,26)20(6-7-20)17-13-18(24-9-11-27-12-10-24)23-19(22-17)15-3-2-4-16-14(15)5-8-21-16/h2-5,8,13,21H,6-7,9-12H2,1H3	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of ATR in human HeLa cell nuclear extract using GST-fused p53N66 as substrate preincubated for 10 mins followed by ATP addition and measur...				J Med Chem 61: 9889-9907 (2018) Article DOI: 10.1021/acs.jmedchem.8b01187 BindingDB Entry DOI: 10.7270/Q2S46VPQ
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50427321 (CHEMBL2325704) Show SMILES CS(=O)(=O)C1(CC1)c1cc(nc(n1)-c1cccc2[nH]ccc12)N1CCOCC1 Show InChI InChI=1S/C20H22N4O3S/c1-28(25,26)20(6-7-20)17-13-18(24-9-11-27-12-10-24)23-19(22-17)15-3-2-4-16-14(15)5-8-21-16/h2-5,8,13,21H,6-7,9-12H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human ERG by whole-cell electrophysiology assay				J Med Chem 56: 2125-38 (2013) Article DOI: 10.1021/jm301859s BindingDB Entry DOI: 10.7270/Q2VH5Q5C
					More data for this Ligand-Target Pair