BDBM50037320 (R)-4-((R)-1-Carboxy-2-hydroxy-ethylcarbamoyl)-2-{4-[(2-methyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-benzoylamino}-butyric acid::CHEMBL113601

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

InChI Key: InChIKey=SVPYJDQPEVFXSB-DHIUTWEWSA-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 = 50037320   

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)	BDBM50037320 ((R)-4-((R)-1-Carboxy-2-hydroxy-ethylcarbamoyl)-2-{...) Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@H](CCC(=O)N[C@H](CO)C(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C28H29N5O8/c1-3-12-33(14-17-4-9-21-20(13-17)26(37)30-16(2)29-21)19-7-5-18(6-8-19)25(36)32-22(27(38)39)10-11-24(35)31-23(15-34)28(40)41/h1,4-9,13,22-23,34H,10-12,14-15H2,2H3,(H,31,35)(H,32,36)(H,38,39)(H,40,41)(H,29,30,37)/t22-,23-/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	22	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