Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50022386'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Thymidylate synthase (Lactobacillus casei)	BDBM50022386 (2-{4-[2-(2-Amino-4-hydroxy-5,6,7,8-tetrahydro-pyri...) Show SMILES Nc1nc2CCC(CCNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)Nc2c(=O)[nH]1 Show InChI InChI=1S/C21H26N6O6/c22-21-26-14-6-5-13(24-17(14)19(31)27-21)9-10-23-12-3-1-11(2-4-12)18(30)25-15(20(32)33)7-8-16(28)29/h1-4,13,15,23-24H,5-10H2,(H,25,30)(H,28,29)(H,32,33)(H3,22,26,27,31)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.40E+5	n/a	n/a	n/a	n/a	n/a	n/a
SRI International Curated by ChEMBL					Assay Description Inhibitory activity against thymidylate synthase of Lactobacillus casei				J Med Chem 31: 150-3 (1988) BindingDB Entry DOI: 10.7270/Q2GX4C44
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