Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50022235'   

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))	BDBM50022235 (4-(4-{4-[4-(2-{4-[(2-Amino-4-hydroxy-quinazolin-6-...) Show SMILES Nc1nc2ccc(CN(C#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC([O-])=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C43H49N9O18/c1-2-52(20-21-3-8-25-24(19-21)37(61)51-43(44)50-25)23-6-4-22(5-7-23)36(60)48-26(12-17-34(56)57)38(62)49-30(42(69)70)11-16-33(55)46-28(40(65)66)9-14-31(53)45-27(39(63)64)10-15-32(54)47-29(41(67)68)13-18-35(58)59/h1,3-8,19,26-30H,9-18,20H2,(H,45,53)(H,46,55)(H,47,54)(H,48,60)(H,49,62)(H,56,57)(H,58,59)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H3,44,50,51,61)/p-1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	n/a	n/a	6.30	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against thymidylate synthase of Streptococcus faecium				J Med Chem 29: 1754-60 (1986) BindingDB Entry DOI: 10.7270/Q2K074VD
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50022235 (4-(4-{4-[4-(2-{4-[(2-Amino-4-hydroxy-quinazolin-6-...) Show SMILES Nc1nc2ccc(CN(C#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC([O-])=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C43H49N9O18/c1-2-52(20-21-3-8-25-24(19-21)37(61)51-43(44)50-25)23-6-4-22(5-7-23)36(60)48-26(12-17-34(56)57)38(62)49-30(42(69)70)11-16-33(55)46-28(40(65)66)9-14-31(53)45-27(39(63)64)10-15-32(54)47-29(41(67)68)13-18-35(58)59/h1,3-8,19,26-30H,9-18,20H2,(H,45,53)(H,46,55)(H,47,54)(H,48,60)(H,49,62)(H,56,57)(H,58,59)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H3,44,50,51,61)/p-1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against thymidylate synthase of Lactobacillus casei				J Med Chem 29: 1754-60 (1986) BindingDB Entry DOI: 10.7270/Q2K074VD
					More data for this Ligand-Target Pair