BDBM50037312 (R)-4-Ethylcarbamoyl-2-{4-[(2-methyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-benzoylamino}-butyric acid::CHEMBL322140

SMILES: CCNC(=O)CC[C@@H](NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc(C)[nH]c(=O)c2c1)C(O)=O

InChI Key: InChIKey=GVFGNQLYNZIKQB-HSZRJFAPSA-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 = 50037312   

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)	BDBM50037312 ((R)-4-Ethylcarbamoyl-2-{4-[(2-methyl-4-oxo-3,4-dih...) Show SMILES CCNC(=O)CC[C@@H](NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc(C)[nH]c(=O)c2c1)C(O)=O Show InChI InChI=1S/C27H29N5O5/c1-4-14-32(16-18-6-11-22-21(15-18)26(35)30-17(3)29-22)20-9-7-19(8-10-20)25(34)31-23(27(36)37)12-13-24(33)28-5-2/h1,6-11,15,23H,5,12-14,16H2,2-3H3,(H,28,33)(H,31,34)(H,36,37)(H,29,30,35)/t23-/m1/s1	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	70	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Tested for inhibition against thymidylate synthase(TS) which is partially purified from L1210 mouse leukemia cells				J Med Chem 37: 3294-302 (1994) BindingDB Entry DOI: 10.7270/Q2QV3N50
					More data for this Ligand-Target Pair