Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Bifunctional dihydrofolate reductase-thymidylate synthase' and Ligand = 'BDBM50074738'   

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
Bifunctional dihydrofolate reductase-thymidylate synthase (Toxoplasma gondii)	BDBM50074738 (6-(3,4,5-Trimethoxy-benzyl)-5,6,7,8-tetrahydro-pyr...) Show SMILES COc1cc(CN2CCc3nc(N)nc(N)c3C2)cc(OC)c1OC Show InChI InChI=1S/C17H23N5O3/c1-23-13-6-10(7-14(24-2)15(13)25-3)8-22-5-4-12-11(9-22)16(18)21-17(19)20-12/h6-7H,4-5,8-9H2,1-3H3,(H4,18,19,20,21)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description The ability of the compound to inhibit T. gondii Dihydrofolate reductase was tested				J Med Chem 42: 1007-17 (1999) Article DOI: 10.1021/jm980572i BindingDB Entry DOI: 10.7270/Q2513XCR
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