BDBM50011752 2-{4-[(2-Methyl-4-thioxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-benzoylamino}-pentanedioic acid::CHEMBL175069

SMILES: Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=S)[nH]1

InChI Key: InChIKey=HCLAXTGTDDPCJP-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 = 50011752   

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 (Mus musculus)	BDBM50011752 (2-{4-[(2-Methyl-4-thioxo-3,4-dihydro-quinazolin-6-...) Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=S)[nH]1 Show InChI InChI=1S/C25H24N4O5S/c1-3-12-29(14-16-4-9-20-19(13-16)24(35)27-15(2)26-20)18-7-5-17(6-8-18)23(32)28-21(25(33)34)10-11-22(30)31/h1,4-9,13,21H,10-12,14H2,2H3,(H,28,32)(H,30,31)(H,33,34)(H,26,27,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	51	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Growth inhibition of thymidylate synthase(TS) in L1210 cells				J Med Chem 34: 978-84 (1991) BindingDB Entry DOI: 10.7270/Q2VD6XDB
					More data for this Ligand-Target Pair