BDBM50251165 CHEMBL463667::N-[4-[(5,7-Diamino-3-phenyl-quinoxalin-2-yl)amino]-benzoyl]glutamic acid diethyl ester

SMILES: CCOC(=O)CCC(NC(=O)c1ccc(Nc2nc3cc(N)cc(N)c3nc2-c2ccccc2)cc1)C(=O)OCC

InChI Key: InChIKey=VMTODJCTVNGYMG-UHFFFAOYSA-N

Data: 2 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 2 hits for monomerid = 50251165   

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 (TS) (Lactobacillus casei)	BDBM50251165 (CHEMBL463667 | N-[4-[(5,7-Diamino-3-phenyl-quinoxa...) Show SMILES CCOC(=O)CCC(NC(=O)c1ccc(Nc2nc3cc(N)cc(N)c3nc2-c2ccccc2)cc1)C(=O)OCC Show InChI InChI=1S/C30H32N6O5/c1-3-40-25(37)15-14-23(30(39)41-4-2)35-29(38)19-10-12-21(13-11-19)33-28-26(18-8-6-5-7-9-18)36-27-22(32)16-20(31)17-24(27)34-28/h5-13,16-17,23H,3-4,14-15,31-32H2,1-2H3,(H,33,34)(H,35,38)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.70E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università degli Studi di Sassari Curated by ChEMBL					Assay Description Inhibition of Lactobacillus casei thymidylate synthase				Eur J Med Chem 43: 189-203 (2008) Article DOI: 10.1016/j.ejmech.2007.03.035 BindingDB Entry DOI: 10.7270/Q27P8Z43
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50251165 (CHEMBL463667 | N-[4-[(5,7-Diamino-3-phenyl-quinoxa...) Show SMILES CCOC(=O)CCC(NC(=O)c1ccc(Nc2nc3cc(N)cc(N)c3nc2-c2ccccc2)cc1)C(=O)OCC Show InChI InChI=1S/C30H32N6O5/c1-3-40-25(37)15-14-23(30(39)41-4-2)35-29(38)19-10-12-21(13-11-19)33-28-26(18-8-6-5-7-9-18)36-27-22(32)16-20(31)17-24(27)34-28/h5-13,16-17,23H,3-4,14-15,31-32H2,1-2H3,(H,33,34)(H,35,38)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.40E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università degli Studi di Sassari Curated by ChEMBL					Assay Description Inhibition of human thymidylate synthase				Eur J Med Chem 43: 189-203 (2008) Article DOI: 10.1016/j.ejmech.2007.03.035 BindingDB Entry DOI: 10.7270/Q27P8Z43
					More data for this Ligand-Target Pair