Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50017764'   

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))	BDBM50017764 (CHEMBL3392217 | Phosphoric acid mono-{3-hydroxy-5-...) Show SMILES CN1CCN(Cc2cn([C@H]3C[C@H](O)[C@@H](COP(O)(O)=O)O3)c(=O)[nH]c2=O)c2ccccc12 |r| Show InChI InChI=1S/C19H25N4O8P/c1-21-6-7-22(14-5-3-2-4-13(14)21)9-12-10-23(19(26)20-18(12)25)17-8-15(24)16(31-17)11-30-32(27,28)29/h2-5,10,15-17,24H,6-9,11H2,1H3,(H,20,25,26)(H2,27,28,29)/p-2/t15-,16-,17?/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Utah Curated by ChEMBL					Assay Description Inhibition of compound against thymidylate synthetase				J Med Chem 32: 2-7 (1989) BindingDB Entry DOI: 10.7270/Q2BV7H6W
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