Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50040858'   

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))	BDBM50040858 ((S)-2-[4-(3-Methyl-1-oxo-1,2-dihydro-benzo[f]quina...) Show SMILES Cc1nc2ccc3ccc(cc3c2c(=O)[nH]1)S(=O)(=O)Nc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C25H22N4O8S/c1-13-26-19-9-5-14-4-8-17(12-18(14)22(19)24(33)27-13)38(36,37)29-16-6-2-15(3-7-16)23(32)28-20(25(34)35)10-11-21(30)31/h2-9,12,20,29H,10-11H2,1H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)/t20-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	5.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wellcome Research Laboratories Curated by ChEMBL					Assay Description Inhibition of purified human thymidylate synthase isolated from an E. coli harboring thy A gene cloned from SV40 transformed human fibroblast cells				J Med Chem 36: 3464-71 (1993) BindingDB Entry DOI: 10.7270/Q2K0739T
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50040858 ((S)-2-[4-(3-Methyl-1-oxo-1,2-dihydro-benzo[f]quina...) Show SMILES Cc1nc2ccc3ccc(cc3c2c(=O)[nH]1)S(=O)(=O)Nc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C25H22N4O8S/c1-13-26-19-9-5-14-4-8-17(12-18(14)22(19)24(33)27-13)38(36,37)29-16-6-2-15(3-7-16)23(32)28-20(25(34)35)10-11-21(30)31/h2-9,12,20,29H,10-11H2,1H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)/t20-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	5.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wellcome Research Laboratories Curated by ChEMBL					Assay Description The compound was tested for inhibitory activity against thymidylate synthase(purified recombinant human gene) from E. coli				J Med Chem 37: 838-44 (1994) BindingDB Entry DOI: 10.7270/Q2VM4B98
					More data for this Ligand-Target Pair