Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50399277'   

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))	BDBM50399277 (CHEMBL2180553) Show SMILES Oc1nc(N=NCc2ccccc2O)sc1CC(=O)Nc1cccc(c1)C(F)(F)F |w:5.5| Show InChI InChI=1S/C19H15F3N4O3S/c20-19(21,22)12-5-3-6-13(8-12)24-16(28)9-15-17(29)25-18(30-15)26-23-10-11-4-1-2-7-14(11)27/h1-8,27,29H,9-10H2,(H,24,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Perugia Curated by ChEMBL					Assay Description Inhibition of human thymidylate synthase expressed in Escherichia coli incubated for 1 hr using varying mTHF levels by spectrophotometry based Linewe...				J Med Chem 55: 10272-6 (2012) Article DOI: 10.1021/jm300850v BindingDB Entry DOI: 10.7270/Q2P2708R
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50399277 (CHEMBL2180553) Show SMILES Oc1nc(N=NCc2ccccc2O)sc1CC(=O)Nc1cccc(c1)C(F)(F)F |w:5.5| Show InChI InChI=1S/C19H15F3N4O3S/c20-19(21,22)12-5-3-6-13(8-12)24-16(28)9-15-17(29)25-18(30-15)26-23-10-11-4-1-2-7-14(11)27/h1-8,27,29H,9-10H2,(H,24,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Perugia Curated by ChEMBL					Assay Description Inhibition of human thymidylate synthase expressed in Escherichia coli incubated for 1 hr using varying dUMP levels by spectrophotometry based Linewe...				J Med Chem 55: 10272-6 (2012) Article DOI: 10.1021/jm300850v BindingDB Entry DOI: 10.7270/Q2P2708R
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50399277 (CHEMBL2180553) Show SMILES Oc1nc(N=NCc2ccccc2O)sc1CC(=O)Nc1cccc(c1)C(F)(F)F |w:5.5| Show InChI InChI=1S/C19H15F3N4O3S/c20-19(21,22)12-5-3-6-13(8-12)24-16(28)9-15-17(29)25-18(30-15)26-23-10-11-4-1-2-7-14(11)27/h1-8,27,29H,9-10H2,(H,24,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Perugia Curated by ChEMBL					Assay Description Inhibition of human thymidylate synthase expressed in Escherichia coli incubated for 1 hr by spectrophotometry				J Med Chem 55: 10272-6 (2012) Article DOI: 10.1021/jm300850v BindingDB Entry DOI: 10.7270/Q2P2708R
					More data for this Ligand-Target Pair