Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM31785'   

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 (Homo sapiens (Human))	BDBM31785 (thieno[2,3-d]pyrimidine deriv., 2h) Show SMILES CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccncc1 Show InChI InChI=1S/C13H12N4OS2/c1-2-8-10(19-7-3-5-15-6-4-7)9-11(18)16-13(14)17-12(9)20-8/h3-6H,2H2,1H3,(H3,14,16,17,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	280	n/a	n/a	n/a	n/a	7.4	30
Duquesne University					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				J Med Chem 52: 4892-902 (2009) Article DOI: 10.1021/jm900490a BindingDB Entry DOI: 10.7270/Q2CR5RPK
					More data for this Ligand-Target Pair
Thymidylate synthase (Escherichia coli)	BDBM31785 (thieno[2,3-d]pyrimidine deriv., 2h) Show SMILES CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccncc1 Show InChI InChI=1S/C13H12N4OS2/c1-2-8-10(19-7-3-5-15-6-4-7)9-11(18)16-13(14)17-12(9)20-8/h3-6H,2H2,1H3,(H3,14,16,17,18)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	7.4	30
Duquesne University					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				J Med Chem 52: 4892-902 (2009) Article DOI: 10.1021/jm900490a BindingDB Entry DOI: 10.7270/Q2CR5RPK
					More data for this Ligand-Target Pair