Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50406712'   

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 (Mus musculus)	BDBM50406712 (CHEMBL268593) Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O Show InChI InChI=1S/C41H50N8O18S/c1-19-42-22-4-3-20(17-21(22)35(56)43-19)18-49(2)33-15-10-28(68-33)36(57)48-27(41(66)67)8-14-32(53)46-25(39(62)63)6-12-30(51)44-23(37(58)59)5-11-29(50)45-24(38(60)61)7-13-31(52)47-26(40(64)65)9-16-34(54)55/h3-4,10,15,17,23-27H,5-9,11-14,16,18H2,1-2H3,(H,44,51)(H,45,50)(H,46,53)(H,47,52)(H,48,57)(H,54,55)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,42,43,56)/t23-,24-,25-,26-,27-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	3.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of thymidylate synthase, partially purified from L1210 mouse leukemia cells overexpressing TS				J Med Chem 35: 859-66 (1992) BindingDB Entry DOI: 10.7270/Q2G44RG7
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