Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50022735'   

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))	BDBM50022735 (2-[4-(2-{(2-Amino-4-methyl-6-oxo-1,6-dihydro-pyrim...) Show SMILES Cc1nc(N)nc(O)c1N(CCNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C29H37N8O14P/c1-14-23(26(43)34-28(30)32-14)36(9-8-31-17-4-2-15(3-5-17)24(41)33-18(27(44)45)6-7-22(39)40)11-16-12-37(29(46)35-25(16)42)21-10-19(38)20(51-21)13-50-52(47,48)49/h2-5,12,18-21,31,38H,6-11,13H2,1H3,(H,33,41)(H,39,40)(H,44,45)(H,35,42,46)(H2,47,48,49)(H3,30,32,34,43)/t18?,19-,20+,21+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.18E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Utah Curated by ChEMBL					Assay Description Inhibition of human thymidylate synthase at 40 uM concentration of 5,10-CH2-H4PteGlu5				J Med Chem 31: 2126-32 (1988) BindingDB Entry DOI: 10.7270/Q26H4J0S
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50022735 (2-[4-(2-{(2-Amino-4-methyl-6-oxo-1,6-dihydro-pyrim...) Show SMILES Cc1nc(N)nc(O)c1N(CCNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C29H37N8O14P/c1-14-23(26(43)34-28(30)32-14)36(9-8-31-17-4-2-15(3-5-17)24(41)33-18(27(44)45)6-7-22(39)40)11-16-12-37(29(46)35-25(16)42)21-10-19(38)20(51-21)13-50-52(47,48)49/h2-5,12,18-21,31,38H,6-11,13H2,1H3,(H,33,41)(H,39,40)(H,44,45)(H,35,42,46)(H2,47,48,49)(H3,30,32,34,43)/t18?,19-,20+,21+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	7.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Utah Curated by ChEMBL					Assay Description Inhibition of human thymidylate synthase at 600 uM concentration of 5,10-CH2-H4PteGlu				J Med Chem 31: 2126-32 (1988) BindingDB Entry DOI: 10.7270/Q26H4J0S
					More data for this Ligand-Target Pair