Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50088168'   

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)	BDBM50088168 (2-(4-Carboxy-4-{4-[(2-methyl-4-oxo-4,6,7,8-tetrahy...) Show SMILES Cc1nc2cc3CCC(N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCC(=O)N[C@@H](CCc4nnnn4CC(O)=O)C(O)=O)C(O)=O)c3cc2c(=O)[nH]1 Show InChI InChI=1S/C34H35N9O9/c1-3-14-42(27-11-6-20-15-26-23(16-22(20)27)32(48)36-18(2)35-26)21-7-4-19(5-8-21)31(47)38-25(34(51)52)10-13-29(44)37-24(33(49)50)9-12-28-39-40-41-43(28)17-30(45)46/h1,4-5,7-8,15-16,24-25,27H,6,9-14,17H2,2H3,(H,37,44)(H,38,47)(H,45,46)(H,49,50)(H,51,52)(H,35,36,48)/t24-,25-,27?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.260	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 Binding affinity against thymidylate synthase from L1210 mouse leukemia cells				J Med Chem 43: 1910-26 (2000) BindingDB Entry DOI: 10.7270/Q2KP81DM
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50088168 (2-(4-Carboxy-4-{4-[(2-methyl-4-oxo-4,6,7,8-tetrahy...) Show SMILES Cc1nc2cc3CCC(N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCC(=O)N[C@@H](CCc4nnnn4CC(O)=O)C(O)=O)C(O)=O)c3cc2c(=O)[nH]1 Show InChI InChI=1S/C34H35N9O9/c1-3-14-42(27-11-6-20-15-26-23(16-22(20)27)32(48)36-18(2)35-26)21-7-4-19(5-8-21)31(47)38-25(34(51)52)10-13-29(44)37-24(33(49)50)9-12-28-39-40-41-43(28)17-30(45)46/h1,4-5,7-8,15-16,24-25,27H,6,9-14,17H2,2H3,(H,37,44)(H,38,47)(H,45,46)(H,49,50)(H,51,52)(H,35,36,48)/t24-,25-,27?/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	6.90E+4	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 Affinity towards RFC (Reduced folate carrier) measured by the inhibition of [3H]-MTX uptake				J Med Chem 43: 1910-26 (2000) BindingDB Entry DOI: 10.7270/Q2KP81DM
					More data for this Ligand-Target Pair