Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50023901'   

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))	BDBM50023901 (2-{4-[(2-Amino-4-hydroxy-pyrido[3,2-d]pyrimidin-6-...) Show SMILES CN(Cc1ccc2nc(N)[nH]c(=O)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C21H22N6O6/c1-27(10-12-4-7-14-17(23-12)19(31)26-21(22)25-14)13-5-2-11(3-6-13)18(30)24-15(20(32)33)8-9-16(28)29/h2-7,15H,8-10H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H3,22,25,26,31)/t15-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Ability to inhibit thymidylate synthase derived from human leukemia K562 cells				J Med Chem 30: 675-8 (1987) BindingDB Entry DOI: 10.7270/Q2G44QW6
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