Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM82177'   

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))	BDBM82177 (MV1574) Show SMILES CC(OC(=O)c1cc2occc2n1C)C(=O)NCc1cccs1 Show InChI InChI=1S/C16H16N2O4S/c1-10(15(19)17-9-11-4-3-7-23-11)22-16(20)13-8-14-12(18(13)2)5-6-21-14/h3-8,10H,9H2,1-2H3,(H,17,19)	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	>5.00E+5	n/a	n/a	n/a	n/a	7.5	4
University of Washington					Assay Description A tritium release assay was used to determin the in vitro inhibitory strengths of various compounds. The inhibitory potency of human TS was determin...				Chem Biol Drug Des 76: 218-33 (2010) Article DOI: 10.1111/j.1747-0285.2010.01010.x BindingDB Entry DOI: 10.7270/Q2ZP44MF
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