Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Bifunctional dihydrofolate reductase-thymidylate synthase' and Ligand = 'BDBM50291782'   

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 (Leishmania major)	BDBM50291782 (3-[3-(4,6-Diamino-2,2-dimethyl-2H-[1,3,5]triazin-1...) Show SMILES CC1(C)N=C(N)N=C(N)N1c1cccc(COc2cccc(c2)C#N)c1 |t:3,6| Show InChI InChI=1S/C19H20N6O/c1-19(2)24-17(21)23-18(22)25(19)15-7-3-6-14(9-15)12-26-16-8-4-5-13(10-16)11-20/h3-10H,12H2,1-2H3,(H4,21,22,23,24)	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	178	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of dihydrofolate reductase (DHFR) from Leishmania major				J Med Chem 30: 1218-24 (1987) Checked by Author BindingDB Entry DOI: 10.7270/Q21V5FJ0
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