null

SMILES: CC(C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)C1CC(=NO1)c1ccccc1

InChI Key: InChIKey=GPBDAISQSIENJA-UHFFFAOYSA-N

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50437436   

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 ATR (Homo sapiens (Human))	BDBM50437436 (CHEMBL2409216 | US8841450, I-1) Show SMILES CC(C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)C1CC(=NO1)c1ccccc1 |c:23| Show InChI InChI=1S/C22H22N4O3S/c1-14(2)30(27,28)17-10-8-16(9-11-17)19-13-24-22(23)21(25-19)20-12-18(26-29-20)15-6-4-3-5-7-15/h3-11,13-14,20H,12H2,1-2H3,(H2,23,24)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	16	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
Vertex Pharmaceuticals Incorporated US Patent					Assay Description Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixtu...				US Patent US8841450 (2014) BindingDB Entry DOI: 10.7270/Q2NS0SKK
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM50437436 (CHEMBL2409216 | US8841450, I-1) Show SMILES CC(C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)C1CC(=NO1)c1ccccc1 |c:23| Show InChI InChI=1S/C22H22N4O3S/c1-14(2)30(27,28)17-10-8-16(9-11-17)19-13-24-22(23)21(25-19)20-12-18(26-29-20)15-6-4-3-5-7-15/h3-11,13-14,20H,12H2,1-2H3,(H2,23,24)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Therachem Research Medilab (India) Pvt. Ltd. Curated by ChEMBL					Assay Description Inhibition of ATR (unknown origin)				ACS Med Chem Lett 4: 688-9 (2013) Article DOI: 10.1021/ml4002198 BindingDB Entry DOI: 10.7270/Q2W097CX
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM50437436 (CHEMBL2409216 | US8841450, I-1) Show SMILES CC(C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)C1CC(=NO1)c1ccccc1 |c:23| Show InChI InChI=1S/C22H22N4O3S/c1-14(2)30(27,28)17-10-8-16(9-11-17)19-13-24-22(23)21(25-19)20-12-18(26-29-20)15-6-4-3-5-7-15/h3-11,13-14,20H,12H2,1-2H3,(H2,23,24)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals (Europe) Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant human full-length N-terminal Flag epitope-tagged ATR expressed in HEK293T cells using ASELPASQPQPFSAKKK peptide as substrat...				J Med Chem 62: 5547-5561 (2019) Article DOI: 10.1021/acs.jmedchem.9b00426
					More data for this Ligand-Target Pair
DNA-dependent protein kinase catalytic subunit (Homo sapiens (Human))	BDBM50437436 (CHEMBL2409216 | US8841450, I-1) Show SMILES CC(C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)C1CC(=NO1)c1ccccc1 |c:23| Show InChI InChI=1S/C22H22N4O3S/c1-14(2)30(27,28)17-10-8-16(9-11-17)19-13-24-22(23)21(25-19)20-12-18(26-29-20)15-6-4-3-5-7-15/h3-11,13-14,20H,12H2,1-2H3,(H2,23,24)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals (Europe) Ltd. Curated by ChEMBL					Assay Description Inhibition of purified recombinant human full-length DNA-PK using EPPLSQEAFADLWKKK peptide as substrate measured after 2 hrs in presence of [gamma-33...				J Med Chem 62: 5547-5561 (2019) Article DOI: 10.1021/acs.jmedchem.9b00426
					More data for this Ligand-Target Pair
Serine-protein kinase ATM (Homo sapiens (Human))	BDBM50437436 (CHEMBL2409216 | US8841450, I-1) Show SMILES CC(C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)C1CC(=NO1)c1ccccc1 |c:23| Show InChI InChI=1S/C22H22N4O3S/c1-14(2)30(27,28)17-10-8-16(9-11-17)19-13-24-22(23)21(25-19)20-12-18(26-29-20)15-6-4-3-5-7-15/h3-11,13-14,20H,12H2,1-2H3,(H2,23,24)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals (Europe) Ltd. Curated by ChEMBL					Assay Description Inhibition of full-length ATM (unknown origin) using DPSVEPPLSQETFSDKKK peptide as substrate measured after 24 hrs in presence of [gamma-33P] ATP by ...				J Med Chem 62: 5547-5561 (2019) Article DOI: 10.1021/acs.jmedchem.9b00426
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM50437436 (CHEMBL2409216 | US8841450, I-1) Show SMILES CC(C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)C1CC(=NO1)c1ccccc1 |c:23| Show InChI InChI=1S/C22H22N4O3S/c1-14(2)30(27,28)17-10-8-16(9-11-17)19-13-24-22(23)21(25-19)20-12-18(26-29-20)15-6-4-3-5-7-15/h3-11,13-14,20H,12H2,1-2H3,(H2,23,24)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals (Europe) Ltd. Curated by ChEMBL					Assay Description Inhibition of ATR in human HCT116 cells assessed as reduction in histone H2AX phosphorylation by Hoechst staining-based immunofluorescence microscopi...				J Med Chem 62: 5547-5561 (2019) Article DOI: 10.1021/acs.jmedchem.9b00426
					More data for this Ligand-Target Pair