BDBM50011751 2-{4-[(2-Amino-4-thioxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-benzoylamino}-pentanedioic acid::CHEMBL177931

SMILES: Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=S)[nH]1

InChI Key: InChIKey=CJFNIXHGCDXVEF-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 = 50011751   

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)	BDBM50011751 (2-{4-[(2-Amino-4-thioxo-3,4-dihydro-quinazolin-6-y...) Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=S)[nH]1 Show InChI InChI=1S/C24H23N5O5S/c1-2-11-29(13-14-3-8-18-17(12-14)22(35)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(33)34)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,33,34)(H3,25,27,28,35)	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	19	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