Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Dihydrofolate reductase' and Ligand = 'BDBM50438442'   

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
Dihydrofolate reductase (Bos taurus (Cattle))	BDBM50438442 (CHEMBL2414365) Show SMILES COc1ccc(c(OC)c1)-n1c(n[nH]c1=S)-c1csc(n1)N(C(C)=O)C(C)=O |(3.25,-7.69,;4.59,-8.46,;5.92,-7.69,;7.26,-8.46,;8.59,-7.69,;8.59,-6.14,;7.25,-5.37,;7.25,-3.83,;5.91,-3.07,;5.92,-6.14,;9.92,-5.37,;11.38,-5.86,;12.3,-4.62,;11.4,-3.37,;9.93,-3.83,;8.69,-2.92,;11.83,-7.33,;10.91,-8.56,;11.8,-9.82,;13.27,-9.36,;13.28,-7.81,;14.51,-10.27,;14.33,-11.8,;15.57,-12.72,;12.92,-12.42,;15.92,-9.66,;17.16,-10.57,;16.09,-8.13,)| Show InChI InChI=1S/C17H17N5O4S2/c1-9(23)21(10(2)24)17-18-12(8-28-17)15-19-20-16(27)22(15)13-6-5-11(25-3)7-14(13)26-4/h5-8H,1-4H3,(H,20,27)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
King Saud University Curated by ChEMBL					Assay Description Inhibition of bovine liver DHFR measured every 1 min for 10 mins				Eur J Med Chem 66: 135-45 (2013) Article DOI: 10.1016/j.ejmech.2013.05.039 BindingDB Entry DOI: 10.7270/Q21C1Z9Q
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