BDBM50017081 2-{4-[(4-Oxo-2-trifluoromethyl-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-benzoylamino}-pentanedioic acid::CHEMBL24599

SMILES: OC(=O)CCC(NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc([nH]c(=O)c2c1)C(F)(F)F)C(O)=O

InChI Key: InChIKey=JAIAMKVLKOZGKS-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 = 50017081   

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))	BDBM50017081 (2-{4-[(4-Oxo-2-trifluoromethyl-3,4-dihydro-quinazo...) Show SMILES OC(=O)CCC(NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc([nH]c(=O)c2c1)C(F)(F)F)C(O)=O Show InChI InChI=1S/C25H21F3N4O6/c1-2-11-32(13-14-3-8-18-17(12-14)22(36)31-24(30-18)25(26,27)28)16-6-4-15(5-7-16)21(35)29-19(23(37)38)9-10-20(33)34/h1,3-8,12,19H,9-11,13H2,(H,29,35)(H,33,34)(H,37,38)(H,30,31,36)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	5.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of South Alabama Curated by ChEMBL					Assay Description Inhibition of purified human thymidylate synthase from a SV40-transformed human fibroblast cell line cloned in Escherichia coli				J Med Chem 32: 1284-9 (1989) BindingDB Entry DOI: 10.7270/Q2P55MG5
					More data for this Ligand-Target Pair				3D Structure (docked)