Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for entry = 50004126   

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)	BDBM50028378 (CHEMBL3143871 | Phosphoric acid mono-[5-(5-ethynyl...) Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(C#C)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C11H13N2O8P/c1-2-6-4-13(11(16)12-10(6)15)9-3-7(14)8(21-9)5-20-22(17,18)19/h1,4,7-9,14H,3,5H2,(H,12,15,16)(H2,17,18,19)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description The compound was evaluated for the inhibition of dTMP synthetase from Lactobacillus casei				J Med Chem 24: 1385-8 (1982) BindingDB Entry DOI: 10.7270/Q2MS3RSP
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50010239 (CHEMBL1236538) Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(Cl)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C9H12ClN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PubMed	200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description The compound was evaluated for the inhibition of dTMP synthetase from Lactobacillus casei				J Med Chem 24: 1385-8 (1982) BindingDB Entry DOI: 10.7270/Q2MS3RSP
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50028376 (CHEMBL3143870 | Phosphoric acid mono-{3-hydroxy-5-...) Show SMILES OCCC#Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C13H17N2O9P/c16-4-2-1-3-8-6-15(13(19)14-12(8)18)11-5-9(17)10(24-11)7-23-25(20,21)22/h6,9-11,16-17H,2,4-5,7H2,(H,14,18,19)(H2,20,21,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description The compound was evaluated for the inhibition of dTMP synthetase from Lactobacillus casei				J Med Chem 24: 1385-8 (1982) BindingDB Entry DOI: 10.7270/Q2MS3RSP
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50028372 (CHEMBL3143873 | Phosphoric acid mono-[5-(2,4-dioxo...) Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(C#Cc2ccccc2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C17H17N2O8P/c20-13-8-15(27-14(13)10-26-28(23,24)25)19-9-12(16(21)18-17(19)22)7-6-11-4-2-1-3-5-11/h1-5,9,13-15,20H,8,10H2,(H,18,21,22)(H2,23,24,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description The compound was evaluated for the inhibition of dTMP synthetase from Lactobacillus casei				J Med Chem 24: 1385-8 (1982) BindingDB Entry DOI: 10.7270/Q2MS3RSP
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50028375 (CHEMBL3143872 | Phosphoric acid mono-[5-(5-hex-1-y...) Show SMILES CCCCC#Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C15H21N2O8P/c1-2-3-4-5-6-10-8-17(15(20)16-14(10)19)13-7-11(18)12(25-13)9-24-26(21,22)23/h8,11-13,18H,2-4,7,9H2,1H3,(H,16,19,20)(H2,21,22,23)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.60E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description The compound was evaluated for the inhibition of dTMP synthetase from Lactobacillus casei				J Med Chem 24: 1385-8 (1982) BindingDB Entry DOI: 10.7270/Q2MS3RSP
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50028377 (CHEMBL3143869 | Phosphoric acid mono-{3-hydroxy-5-...) Show SMILES OCC#Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C12H15N2O9P/c15-3-1-2-7-5-14(12(18)13-11(7)17)10-4-8(16)9(23-10)6-22-24(19,20)21/h5,8-10,15-16H,3-4,6H2,(H,13,17,18)(H2,19,20,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description The compound was evaluated for the inhibition of dTMP synthetase from Lactobacillus casei				J Med Chem 24: 1385-8 (1982) BindingDB Entry DOI: 10.7270/Q2MS3RSP
					More data for this Ligand-Target Pair