Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50024473'   

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)	BDBM50024473 (2-{4-[(2-Amino-4-oxo-3,4,5,6,7,8-hexahydro-quinazo...) Show SMILES Nc1nc2CCC(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)Cc2c(=O)[nH]1 Show InChI InChI=1S/C24H27N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,4-7,14,19H,3,8-13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Evaluated for the inhibition of thymidylate synthase in permeabilised L1210 cells				J Med Chem 30: 1256-61 (1987) BindingDB Entry DOI: 10.7270/Q2R49PRC
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50024473 (2-{4-[(2-Amino-4-oxo-3,4,5,6,7,8-hexahydro-quinazo...) Show SMILES Nc1nc2CCC(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)Cc2c(=O)[nH]1 Show InChI InChI=1S/C24H27N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,4-7,14,19H,3,8-13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Evaluated for the inhibition of thymidylate synthase in L. casei				J Med Chem 30: 1256-61 (1987) BindingDB Entry DOI: 10.7270/Q2R49PRC
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50024473 (2-{4-[(2-Amino-4-oxo-3,4,5,6,7,8-hexahydro-quinazo...) Show SMILES Nc1nc2CCC(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)Cc2c(=O)[nH]1 Show InChI InChI=1S/C24H27N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,4-7,14,19H,3,8-13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.10E+6	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Evaluated for the inhibition of thymidylate synthase in intact L1210 cells				J Med Chem 30: 1256-61 (1987) BindingDB Entry DOI: 10.7270/Q2R49PRC
					More data for this Ligand-Target Pair