BDBM50037309 (R)-4-((R)-3-Carbamoyl-1-carboxy-propylcarbamoyl)-2-{4-[(2-methyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-benzoylamino}-butyric acid::CHEMBL265308

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

InChI Key: InChIKey=GKLPHUNWQYYGLW-DNQXCXABSA-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 = 50037309   

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)	BDBM50037309 ((R)-4-((R)-3-Carbamoyl-1-carboxy-propylcarbamoyl)-...) Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@H](CCC(=O)N[C@H](CCC(N)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C30H32N6O8/c1-3-14-36(16-18-4-9-22-21(15-18)28(40)33-17(2)32-22)20-7-5-19(6-8-20)27(39)35-24(30(43)44)11-13-26(38)34-23(29(41)42)10-12-25(31)37/h1,4-9,15,23-24H,10-14,16H2,2H3,(H2,31,37)(H,34,38)(H,35,39)(H,41,42)(H,43,44)(H,32,33,40)/t23-,24-/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	16	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