Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50037322'   

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)	BDBM50037322 ((R)-4-((R)-1-Carboxy-ethylcarbamoyl)-2-{4-[ethyl-(...) Show SMILES CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(cc1)C(=O)N[C@H](CCC(=O)N[C@H](C)C(O)=O)C(O)=O Show InChI InChI=1S/C27H31N5O7/c1-4-32(14-17-5-10-21-20(13-17)25(35)30-16(3)29-21)19-8-6-18(7-9-19)24(34)31-22(27(38)39)11-12-23(33)28-15(2)26(36)37/h5-10,13,15,22H,4,11-12,14H2,1-3H3,(H,28,33)(H,31,34)(H,36,37)(H,38,39)(H,29,30,35)/t15-,22-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	49	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Tested for inhibition against thymidylate synthase(TS) which is partially purified from L1210 mouse leukemia cells				J Med Chem 37: 3294-302 (1994) BindingDB Entry DOI: 10.7270/Q2QV3N50
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