BDBM50017762 2-(4-{[2-Amino-5-(2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-ylmethyl)-4-oxo-3,4,5,6,7,8-hexahydro-pteridin-6-ylmethyl]-methyl-amino}-benzoylamino)-pentanedioic acid

SMILES: CN(CC1CNc2nc(N)[nH]c(=O)c2N1Cc1c[nH]c(=O)[nH]c1=O)c1ccc(cc1)C(=O)NC(CCC([O-])=O)C([O-])=O

InChI Key: InChIKey=VMMYIEJVPJGRNH-UHFFFAOYSA-L

Data: 1 KI

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 = 50017762   

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))	BDBM50017762 (2-(4-{[2-Amino-5-(2,4-dioxo-1,2,3,4-tetrahydro-pyr...) Show SMILES CN(CC1CNc2nc(N)[nH]c(=O)c2N1Cc1c[nH]c(=O)[nH]c1=O)c1ccc(cc1)C(=O)NC(CCC([O-])=O)C([O-])=O Show InChI InChI=1S/C25H29N9O8/c1-33(14-4-2-12(3-5-14)20(37)29-16(23(40)41)6-7-17(35)36)11-15-9-27-19-18(22(39)31-24(26)30-19)34(15)10-13-8-28-25(42)32-21(13)38/h2-5,8,15-16H,6-7,9-11H2,1H3,(H,29,37)(H,35,36)(H,40,41)(H2,28,32,38,42)(H4,26,27,30,31,39)/p-2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	750	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Utah Curated by ChEMBL					Assay Description Inhibition of compound against thymidylate synthetase				J Med Chem 32: 2-7 (1989) BindingDB Entry DOI: 10.7270/Q2BV7H6W
					More data for this Ligand-Target Pair