BDBM50347428 CHEMBL1801873

SMILES: Cc1nc2cc(Br)c(CN(CC#C)c3ccc(cc3)C(=O)NCc3ccncc3)cc2c(=O)[nH]1

InChI Key: InChIKey=DONJWIQZEICRGJ-UHFFFAOYSA-N

Data: 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 1 hit for monomerid = 50347428   

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
Thymidylate synthase (Homo sapiens (Human))	BDBM50347428 (CHEMBL1801873) Show SMILES Cc1nc2cc(Br)c(CN(CC#C)c3ccc(cc3)C(=O)NCc3ccncc3)cc2c(=O)[nH]1 Show InChI InChI=1S/C26H22BrN5O2/c1-3-12-32(16-20-13-22-24(14-23(20)27)30-17(2)31-26(22)34)21-6-4-19(5-7-21)25(33)29-15-18-8-10-28-11-9-18/h1,4-11,13-14H,12,15-16H2,2H3,(H,29,33)(H,30,31,34)	PDB MMDB NCI pathway 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	156	n/a	n/a	n/a	n/a	n/a	n/a
Myrexis, Inc. Curated by ChEMBL					Assay Description Inhibition of thymidylate synthase				J Med Chem 53: 8734-46 (2010) Article DOI: 10.1021/jm101145b BindingDB Entry DOI: 10.7270/Q26H4HSP
					More data for this Ligand-Target Pair