BDBM50037319 (R)-4-(Carboxymethyl-carbamoyl)-2-{4-[(2-methyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-benzoylamino}-butyric acid::CHEMBL109282

SMILES: Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@H](CCC(=O)NCC(O)=O)C(O)=O)cc2c(=O)[nH]1

InChI Key: InChIKey=VKKOYIHWMBWYRA-JOCHJYFZSA-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 = 50037319   

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)	BDBM50037319 ((R)-4-(Carboxymethyl-carbamoyl)-2-{4-[(2-methyl-4-...) Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@H](CCC(=O)NCC(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C27H27N5O7/c1-3-12-32(15-17-4-9-21-20(13-17)26(37)30-16(2)29-21)19-7-5-18(6-8-19)25(36)31-22(27(38)39)10-11-23(33)28-14-24(34)35/h1,4-9,13,22H,10-12,14-15H2,2H3,(H,28,33)(H,31,36)(H,34,35)(H,38,39)(H,29,30,37)/t22-/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	11	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