Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50023647'   

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 (Lactobacillus casei)	BDBM50023647 (CHEMBL3144186 | Phosphoric acid mono-[5-(2,4-dioxo...) Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(-c2ccccc2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C15H17N2O8P/c18-11-6-13(25-12(11)8-24-26(21,22)23)17-7-10(14(19)16-15(17)20)9-4-2-1-3-5-9/h1-5,7,11-13,18H,6,8H2,(H,16,19,20)(H2,21,22,23)/p-2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	960	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Inhibitory effect on Lactobacillus casei thymidylate synthase				J Med Chem 31: 1141-7 (1988) BindingDB Entry DOI: 10.7270/Q2ZS2X3H
					More data for this Ligand-Target Pair				3D Structure (docked)
Thymidylate synthase (Homo sapiens (Human))	BDBM50023647 (CHEMBL3144186 | Phosphoric acid mono-[5-(2,4-dioxo...) Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(-c2ccccc2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C15H17N2O8P/c18-11-6-13(25-12(11)8-24-26(21,22)23)17-7-10(14(19)16-15(17)20)9-4-2-1-3-5-9/h1-5,7,11-13,18H,6,8H2,(H,16,19,20)(H2,21,22,23)/p-2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	6.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Inhibitory effect on human lymphoblast (Molt/4F) thymidylate synthase				J Med Chem 31: 1141-7 (1988) BindingDB Entry DOI: 10.7270/Q2ZS2X3H
					More data for this Ligand-Target Pair				3D Structure (docked)
Thymidylate synthase (Mus musculus)	BDBM50023647 (CHEMBL3144186 | Phosphoric acid mono-[5-(2,4-dioxo...) Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(-c2ccccc2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C15H17N2O8P/c18-11-6-13(25-12(11)8-24-26(21,22)23)17-7-10(14(19)16-15(17)20)9-4-2-1-3-5-9/h1-5,7,11-13,18H,6,8H2,(H,16,19,20)(H2,21,22,23)/p-2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.22E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Inhibitory effect on murine leukemia (L1210) thymidylate synthase				J Med Chem 31: 1141-7 (1988) BindingDB Entry DOI: 10.7270/Q2ZS2X3H
					More data for this Ligand-Target Pair