Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50029547'   

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)	BDBM50029547 (2-[4-(2-Amino-6-methyl-4-oxo-4,4a,7,7a-tetrahydro-...) Show SMILES CC1=NC2N=C(N)NC(=O)C2C1Sc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O |t:1,4| Show InChI InChI=1S/C19H21N5O6S/c1-8-14(13-15(21-8)23-19(20)24-17(13)28)31-10-4-2-9(3-5-10)16(27)22-11(18(29)30)6-7-12(25)26/h2-5,11,13-15H,6-7H2,1H3,(H,22,27)(H,25,26)(H,29,30)(H3,20,23,24,28)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory activity against thymidylate Synthase from Lactobacillus casei				J Med Chem 38: 4495-502 (1995) BindingDB Entry DOI: 10.7270/Q2GX49MK
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50029547 (2-[4-(2-Amino-6-methyl-4-oxo-4,4a,7,7a-tetrahydro-...) Show SMILES CC1=NC2N=C(N)NC(=O)C2C1Sc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O |t:1,4| Show InChI InChI=1S/C19H21N5O6S/c1-8-14(13-15(21-8)23-19(20)24-17(13)28)31-10-4-2-9(3-5-10)16(27)22-11(18(29)30)6-7-12(25)26/h2-5,11,13-15H,6-7H2,1H3,(H,22,27)(H,25,26)(H,29,30)(H3,20,23,24,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	42	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory activity against thymidylate Synthase from human recombinant sources				J Med Chem 38: 4495-502 (1995) BindingDB Entry DOI: 10.7270/Q2GX49MK
					More data for this Ligand-Target Pair