Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50028106'   

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))	BDBM50028106 (CHEMBL46945 | diethyl 2-{4-[2-amino-4-oxo-3,4,5,6,...) Show SMILES CCOC(=O)CCC(NC(=O)c1ccc(cc1)N(CC1CCc2nc(N)[nH]c(=O)c2N1)N=O)C(=O)OCC Show InChI InChI=1S/C24H31N7O7/c1-3-37-19(32)12-11-18(23(35)38-4-2)27-21(33)14-5-8-16(9-6-14)31(30-36)13-15-7-10-17-20(26-15)22(34)29-24(25)28-17/h5-6,8-9,15,18,26H,3-4,7,10-13H2,1-2H3,(H,27,33)(H3,25,28,29,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.50E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against human thymidylate synthase with variable concentration of N5, 10-CH2-H4PteGlu and fixed dUMP (100 uM)				J Med Chem 27: 1710-7 (1985) BindingDB Entry DOI: 10.7270/Q2N87BBJ
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50028106 (CHEMBL46945 | diethyl 2-{4-[2-amino-4-oxo-3,4,5,6,...) Show SMILES CCOC(=O)CCC(NC(=O)c1ccc(cc1)N(CC1CCc2nc(N)[nH]c(=O)c2N1)N=O)C(=O)OCC Show InChI InChI=1S/C24H31N7O7/c1-3-37-19(32)12-11-18(23(35)38-4-2)27-21(33)14-5-8-16(9-6-14)31(30-36)13-15-7-10-17-20(26-15)22(34)29-24(25)28-17/h5-6,8-9,15,18,26H,3-4,7,10-13H2,1-2H3,(H,27,33)(H3,25,28,29,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.50E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against human thymidylate synthase with variable concentration of N5, 10-CH2-H4PteGlu and fixed dUMP (100 uM)				J Med Chem 27: 1710-7 (1985) BindingDB Entry DOI: 10.7270/Q2N87BBJ
					More data for this Ligand-Target Pair