Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM20681'   

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))	BDBM20681 (2-amino-5-[(4-bromophenyl)methyl]-6-methyl-3H,4H,5...) Show SMILES Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc(Br)cc1 Show InChI InChI=1S/C14H13BrN4O/c1-8-6-11-12(13(20)18-14(16)17-11)19(8)7-9-2-4-10(15)5-3-9/h2-6H,7H2,1H3,(H3,16,17,18,20)	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	1.30E+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 51: 68-76 (2008) Article DOI: 10.1021/jm701052u BindingDB Entry DOI: 10.7270/Q2057D6N
					More data for this Ligand-Target Pair
Thymidylate synthase (Escherichia coli)	BDBM20681 (2-amino-5-[(4-bromophenyl)methyl]-6-methyl-3H,4H,5...) Show SMILES Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc(Br)cc1 Show InChI InChI=1S/C14H13BrN4O/c1-8-6-11-12(13(20)18-14(16)17-11)19(8)7-9-2-4-10(15)5-3-9/h2-6H,7H2,1H3,(H3,16,17,18,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.50E+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 51: 68-76 (2008) Article DOI: 10.1021/jm701052u BindingDB Entry DOI: 10.7270/Q2057D6N
					More data for this Ligand-Target Pair