BDBM50513180 CHEMBL4593939

SMILES: CC(C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)-c1nc(no1)-c1ccccc1

InChI Key: InChIKey=QEPMOQYFJVKPCG-UHFFFAOYSA-N

Data: 3 KI  1 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 4 hits for monomerid = 50513180   

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))	BDBM50513180 (CHEMBL4593939) Show SMILES CC(C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)-c1nc(no1)-c1ccccc1 Show InChI InChI=1S/C21H19N5O3S/c1-13(2)30(27,28)16-10-8-14(9-11-16)17-12-23-19(22)18(24-17)21-25-20(26-29-21)15-6-4-3-5-7-15/h3-13H,1-2H3,(H2,22,23)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	26	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
Serine-protein kinase ATM (Homo sapiens (Human))	BDBM50513180 (CHEMBL4593939) Show SMILES CC(C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)-c1nc(no1)-c1ccccc1 Show InChI InChI=1S/C21H19N5O3S/c1-13(2)30(27,28)16-10-8-14(9-11-16)17-12-23-19(22)18(24-17)21-25-20(26-29-21)15-6-4-3-5-7-15/h3-13H,1-2H3,(H2,22,23)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.35E+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
DNA-dependent protein kinase catalytic subunit (Homo sapiens (Human))	BDBM50513180 (CHEMBL4593939) Show SMILES CC(C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)-c1nc(no1)-c1ccccc1 Show InChI InChI=1S/C21H19N5O3S/c1-13(2)30(27,28)16-10-8-14(9-11-16)17-12-23-19(22)18(24-17)21-25-20(26-29-21)15-6-4-3-5-7-15/h3-13H,1-2H3,(H2,22,23)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.60E+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/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM50513180 (CHEMBL4593939) Show SMILES CC(C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)-c1nc(no1)-c1ccccc1 Show InChI InChI=1S/C21H19N5O3S/c1-13(2)30(27,28)16-10-8-14(9-11-16)17-12-23-19(22)18(24-17)21-25-20(26-29-21)15-6-4-3-5-7-15/h3-13H,1-2H3,(H2,22,23)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	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