Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50054517'   

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)	BDBM50054517 ((S)-2-{[5-(5-Fluoro-2,4-dioxo-3,4-dihydro-2H-pyrim...) Show SMILES COC(=O)[C@H](Cc1ccccc1)NP(O)(=O)OCC1OC(CC1O)n1cc(F)c(=O)[nH]c1=O Show InChI InChI=1S/C19H23FN3O9P/c1-30-18(26)13(7-11-5-3-2-4-6-11)22-33(28,29)31-10-15-14(24)8-16(32-15)23-9-12(20)17(25)21-19(23)27/h2-6,9,13-16,24H,7-8,10H2,1H3,(H,21,25,27)(H2,22,28,29)/t13-,14?,15?,16?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Inhibition of cellular thymidylate synthase activity of mouse fibroblast (L929 TK-) in intact cells.				J Med Chem 39: 4569-75 (1996) Article DOI: 10.1021/jm9603680 BindingDB Entry DOI: 10.7270/Q2445N57
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50054517 ((S)-2-{[5-(5-Fluoro-2,4-dioxo-3,4-dihydro-2H-pyrim...) Show SMILES COC(=O)[C@H](Cc1ccccc1)NP(O)(=O)OCC1OC(CC1O)n1cc(F)c(=O)[nH]c1=O Show InChI InChI=1S/C19H23FN3O9P/c1-30-18(26)13(7-11-5-3-2-4-6-11)22-33(28,29)31-10-15-14(24)8-16(32-15)23-9-12(20)17(25)21-19(23)27/h2-6,9,13-16,24H,7-8,10H2,1H3,(H,21,25,27)(H2,22,28,29)/t13-,14?,15?,16?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Inhibition of cellular thymidylate synthase activity of murine leukemia cell line (L1210) in permeabilised cells.				J Med Chem 39: 4569-75 (1996) Article DOI: 10.1021/jm9603680 BindingDB Entry DOI: 10.7270/Q2445N57
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50054517 ((S)-2-{[5-(5-Fluoro-2,4-dioxo-3,4-dihydro-2H-pyrim...) Show SMILES COC(=O)[C@H](Cc1ccccc1)NP(O)(=O)OCC1OC(CC1O)n1cc(F)c(=O)[nH]c1=O Show InChI InChI=1S/C19H23FN3O9P/c1-30-18(26)13(7-11-5-3-2-4-6-11)22-33(28,29)31-10-15-14(24)8-16(32-15)23-9-12(20)17(25)21-19(23)27/h2-6,9,13-16,24H,7-8,10H2,1H3,(H,21,25,27)(H2,22,28,29)/t13-,14?,15?,16?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Inhibition of cellular thymidylate synthase activity of murine leukemia cell line (L1210) in intact cells.				J Med Chem 39: 4569-75 (1996) Article DOI: 10.1021/jm9603680 BindingDB Entry DOI: 10.7270/Q2445N57
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50054517 ((S)-2-{[5-(5-Fluoro-2,4-dioxo-3,4-dihydro-2H-pyrim...) Show SMILES COC(=O)[C@H](Cc1ccccc1)NP(O)(=O)OCC1OC(CC1O)n1cc(F)c(=O)[nH]c1=O Show InChI InChI=1S/C19H23FN3O9P/c1-30-18(26)13(7-11-5-3-2-4-6-11)22-33(28,29)31-10-15-14(24)8-16(32-15)23-9-12(20)17(25)21-19(23)27/h2-6,9,13-16,24H,7-8,10H2,1H3,(H,21,25,27)(H2,22,28,29)/t13-,14?,15?,16?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.90E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Inhibition of cellular thymidylate synthase activity of human leukemia cell line(CCRF-CEM) .				J Med Chem 39: 4569-75 (1996) Article DOI: 10.1021/jm9603680 BindingDB Entry DOI: 10.7270/Q2445N57
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50054517 ((S)-2-{[5-(5-Fluoro-2,4-dioxo-3,4-dihydro-2H-pyrim...) Show SMILES COC(=O)[C@H](Cc1ccccc1)NP(O)(=O)OCC1OC(CC1O)n1cc(F)c(=O)[nH]c1=O Show InChI InChI=1S/C19H23FN3O9P/c1-30-18(26)13(7-11-5-3-2-4-6-11)22-33(28,29)31-10-15-14(24)8-16(32-15)23-9-12(20)17(25)21-19(23)27/h2-6,9,13-16,24H,7-8,10H2,1H3,(H,21,25,27)(H2,22,28,29)/t13-,14?,15?,16?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.90E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Inhibition of cellular thymidylate synthase activity of human leukemia cell line(CCRF-CEM) .				J Med Chem 39: 4569-75 (1996) Article DOI: 10.1021/jm9603680 BindingDB Entry DOI: 10.7270/Q2445N57
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50054517 ((S)-2-{[5-(5-Fluoro-2,4-dioxo-3,4-dihydro-2H-pyrim...) Show SMILES COC(=O)[C@H](Cc1ccccc1)NP(O)(=O)OCC1OC(CC1O)n1cc(F)c(=O)[nH]c1=O Show InChI InChI=1S/C19H23FN3O9P/c1-30-18(26)13(7-11-5-3-2-4-6-11)22-33(28,29)31-10-15-14(24)8-16(32-15)23-9-12(20)17(25)21-19(23)27/h2-6,9,13-16,24H,7-8,10H2,1H3,(H,21,25,27)(H2,22,28,29)/t13-,14?,15?,16?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+6	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Inhibition of cellular thymidylate synthase activity of mouse fibroblast (L929 TK-) in permeabilised cells				J Med Chem 39: 4569-75 (1996) Article DOI: 10.1021/jm9603680 BindingDB Entry DOI: 10.7270/Q2445N57
					More data for this Ligand-Target Pair