Compile Data Set for Download or QSAR

Found 31 hits with Last Name = 'wataya' and Initial = 'y'   

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)	BDBM50022238 ((R)-5-Fluoro-1-((4S,5R)-4-hydroxy-5-methylphosphat...) Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(F)c(=O)[nH]c1=O Show InChI InChI=1S/C9H12FN2O8P/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 KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	0.00100	n/a	n/a	0.00100	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity to amethopterin-resistant Lactobacillus casei thymidylate synthetase in presence of cofactor permitting covalent bond formation				J Med Chem 20: 1469-73 (1977) BindingDB Entry DOI: 10.7270/Q2P55Q1K
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thymidylate synthase (Escherichia coli)	BDBM50022238 ((R)-5-Fluoro-1-((4S,5R)-4-hydroxy-5-methylphosphat...) Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(F)c(=O)[nH]c1=O Show InChI InChI=1S/C9H12FN2O8P/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 Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for the inhibition of dTMP synthetase with respect to dUMP.				J Med Chem 24: 1161-5 (1982) BindingDB Entry DOI: 10.7270/Q2B56K8B
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thymidylate synthase (Lactobacillus casei)	BDBM50022238 ((R)-5-Fluoro-1-((4S,5R)-4-hydroxy-5-methylphosphat...) Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(F)c(=O)[nH]c1=O Show InChI InChI=1S/C9H12FN2O8P/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 KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of amethopterin-resistant Lactobacillus casei thymidylate synthetase-catalyzed dTMP formation using dUMP as substrate by spectrophotometri...				J Med Chem 20: 1469-73 (1977) BindingDB Entry DOI: 10.7270/Q2P55Q1K
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thymidylate synthase (Lactobacillus casei)	BDBM50016806 (CHEMBL1236552) Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(C=O)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C10H13N2O9P/c13-3-5-2-12(10(16)11-9(5)15)8-1-6(14)7(21-8)4-20-22(17,18)19/h2-3,6-8,14H,1,4H2,(H,11,15,16)(H2,17,18,19)/t6-,7+,8+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PubMed	17	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of amethopterin-resistant Lactobacillus casei thymidylate synthetase-catalyzed dTMP formation using dUMP as substrate by spectrophotometri...				J Med Chem 20: 1469-73 (1977) BindingDB Entry DOI: 10.7270/Q2P55Q1K
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50010236 (CHEMBL3144200) Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(c(=O)[nH]c1=O)C(F)(F)F |r| Show InChI InChI=1S/C10H12F3N2O8P/c11-10(12,13)4-2-15(9(18)14-8(4)17)7-1-5(16)6(23-7)3-22-24(19,20)21/h2,5-7,16H,1,3H2,(H,14,17,18)(H2,19,20,21)/t5-,6+,7+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	39	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of amethopterin-resistant Lactobacillus casei thymidylate synthetase-catalyzed dTMP formation using dUMP as substrate by spectrophotometri...				J Med Chem 20: 1469-73 (1977) BindingDB Entry DOI: 10.7270/Q2P55Q1K
					More data for this Ligand-Target Pair
Adenosylhomocysteinase (Homo sapiens (Human))	BDBM50135288 ((1S,2R,3S,4R)-4-(6-Amino-purin-9-yl)-cyclopentane-...) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O Show InChI InChI=1S/C10H13N5O3/c11-9-6-10(13-2-12-9)15(3-14-6)4-1-5(16)8(18)7(4)17/h2-5,7-8,16-18H,1H2,(H2,11,12,13)/t4-,5+,7+,8-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB PubMed	160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Gifu University Curated by ChEMBL					Assay Description Inhibitory activity of the compound against human S-adenosyl-L-homocysteine hydrolase				Bioorg Med Chem Lett 13: 3963-5 (2003) BindingDB Entry DOI: 10.7270/Q2125S2X
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosylhomocysteinase (Plasmodium falciparum 3D7)	BDBM50135288 ((1S,2R,3S,4R)-4-(6-Amino-purin-9-yl)-cyclopentane-...) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O Show InChI InChI=1S/C10H13N5O3/c11-9-6-10(13-2-12-9)15(3-14-6)4-1-5(16)8(18)7(4)17/h2-5,7-8,16-18H,1H2,(H2,11,12,13)/t4-,5+,7+,8-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PubMed	180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Gifu University Curated by ChEMBL					Assay Description Inhibitory activity of the compound against P. falciparum S-adenosyl-L-homocysteine hydrolase				Bioorg Med Chem Lett 13: 3963-5 (2003) BindingDB Entry DOI: 10.7270/Q2125S2X
					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	190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of amethopterin-resistant Lactobacillus casei thymidylate synthetase-catalyzed dTMP formation using dUMP as substrate by spectrophotometri...				J Med Chem 20: 1469-73 (1977) BindingDB Entry DOI: 10.7270/Q2P55Q1K
					More data for this Ligand-Target Pair
Thymidylate synthase (Escherichia coli)	BDBM50367027 (CHEMBL603555) Show SMILES O[C@H]1[C@H](O)C(O[C@@H]1COP(O)(O)=O)n1cc(F)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C9H12FN2O9P/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(21-8)2-20-22(17,18)19/h1,4-6,8,13-14H,2H2,(H,11,15,16)(H2,17,18,19)/t4-,5-,6+,8?/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	250	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for the inhibition of dTMP synthetase with respect to dUMP.				J Med Chem 24: 1161-5 (1982) BindingDB Entry DOI: 10.7270/Q2B56K8B
					More data for this Ligand-Target Pair
Adenosylhomocysteinase (Plasmodium falciparum 3D7)	BDBM50135289 ((1S,2R,3S,4R)-4-(6-Amino-2-fluoro-purin-9-yl)-cycl...) Show SMILES Nc1nc(F)nc2n(cnc12)[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O Show InChI InChI=1S/C10H12FN5O3/c11-10-14-8(12)5-9(15-10)16(2-13-5)3-1-4(17)7(19)6(3)18/h2-4,6-7,17-19H,1H2,(H2,12,14,15)/t3-,4+,6+,7-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	480	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Gifu University Curated by ChEMBL					Assay Description Inhibitory activity of the compound against human S-adenosyl-L-homocysteine hydrolase				Bioorg Med Chem Lett 13: 3963-5 (2003) BindingDB Entry DOI: 10.7270/Q2125S2X
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50010238 (CHEMBL1160593) Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(Br)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C9H12BrN2O8P/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 PC cid PC sid PDB UniChem Similars	PubMed	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of amethopterin-resistant Lactobacillus casei thymidylate synthetase-catalyzed dTMP formation using dUMP as substrate by spectrophotometri...				J Med Chem 20: 1469-73 (1977) BindingDB Entry DOI: 10.7270/Q2P55Q1K
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50010242 (CHEMBL1160594) Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(I)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C9H12IN2O8P/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	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of amethopterin-resistant Lactobacillus casei thymidylate synthetase-catalyzed dTMP formation using dUMP as substrate by spectrophotometri...				J Med Chem 20: 1469-73 (1977) BindingDB Entry DOI: 10.7270/Q2P55Q1K
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50186267 (2'-deoxy-5'-uridylic acid | CHEMBL211312 | dUMP) Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1ccc(=O)[nH]c1=O Show InChI InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PubMed	2.26E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of amethopterin-resistant Lactobacillus casei thymidylate synthetase-catalyzed 5-BrdUMP dehalogenation by absorbance analysis in absence o...				J Med Chem 20: 1469-73 (1977) BindingDB Entry DOI: 10.7270/Q2P55Q1K
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50016805 (CHEMBL3274191) Show SMILES OCc1cn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C10H15N2O10P/c13-2-4-1-12(10(17)11-8(4)16)9-7(15)6(14)5(22-9)3-21-23(18,19)20/h1,5-7,9,13-15H,2-3H2,(H,11,16,17)(H2,18,19,20)/t5-,6-,7-,9-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	3.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of amethopterin-resistant Lactobacillus casei thymidylate synthetase-catalyzed 5-BrdUMP dehalogenation by absorbance analysis in absence o...				J Med Chem 20: 1469-73 (1977) BindingDB Entry DOI: 10.7270/Q2P55Q1K
					More data for this Ligand-Target Pair
Adenosylhomocysteinase (Homo sapiens (Human))	BDBM50135289 ((1S,2R,3S,4R)-4-(6-Amino-2-fluoro-purin-9-yl)-cycl...) Show SMILES Nc1nc(F)nc2n(cnc12)[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O Show InChI InChI=1S/C10H12FN5O3/c11-10-14-8(12)5-9(15-10)16(2-13-5)3-1-4(17)7(19)6(3)18/h2-4,6-7,17-19H,1H2,(H2,12,14,15)/t3-,4+,6+,7-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	7.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Gifu University Curated by ChEMBL					Assay Description Inhibitory activity of the compound against human S-adenosyl-L-homocysteine hydrolase				Bioorg Med Chem Lett 13: 3963-5 (2003) BindingDB Entry DOI: 10.7270/Q2125S2X
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50016805 (CHEMBL3274191) Show SMILES OCc1cn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C10H15N2O10P/c13-2-4-1-12(10(17)11-8(4)16)9-7(15)6(14)5(22-9)3-21-23(18,19)20/h1,5-7,9,13-15H,2-3H2,(H,11,16,17)(H2,18,19,20)/t5-,6-,7-,9-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	8.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of amethopterin-resistant Lactobacillus casei thymidylate synthetase-catalyzed dTMP formation using dUMP as substrate by spectrophotometri...				J Med Chem 20: 1469-73 (1977) BindingDB Entry DOI: 10.7270/Q2P55Q1K
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50000965 (CHEMBL3228982) Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(\C=C\C(F)(F)F)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C12H14F3N2O8P/c13-12(14,15)2-1-6-4-17(11(20)16-10(6)19)9-3-7(18)8(25-9)5-24-26(21,22)23/h1-2,4,7-9,18H,3,5H2,(H,16,19,20)(H2,21,22,23)/b2-1+/t7-,8+,9+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	8.60E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Competitive inhibition of thymidylate synthetase (unknown origin) in presence of 5,10-methylenetetrahydrofolate				J Med Chem 22: 339-40 (1979) BindingDB Entry DOI: 10.7270/Q2183804
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50332929 (((2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-di...) Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PubMed	8.69E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of amethopterin-resistant Lactobacillus casei thymidylate synthetase-catalyzed 5-BrdUMP dehalogenation by absorbance analysis in absence o...				J Med Chem 20: 1469-73 (1977) BindingDB Entry DOI: 10.7270/Q2P55Q1K
					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	9.39E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of amethopterin-resistant Lactobacillus casei thymidylate synthetase-catalyzed 5-BrdUMP dehalogenation by absorbance analysis in absence o...				J Med Chem 20: 1469-73 (1977) BindingDB Entry DOI: 10.7270/Q2P55Q1K
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50022238 ((R)-5-Fluoro-1-((4S,5R)-4-hydroxy-5-methylphosphat...) Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(F)c(=O)[nH]c1=O Show InChI InChI=1S/C9H12FN2O8P/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 KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	1.49E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of amethopterin-resistant Lactobacillus casei thymidylate synthetase-catalyzed 5-BrdUMP dehalogenation by absorbance analysis in absence o...				J Med Chem 20: 1469-73 (1977) BindingDB Entry DOI: 10.7270/Q2P55Q1K
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thymidylate synthase (Lactobacillus casei)	BDBM50332929 (((2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-di...) Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PubMed	1.55E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of amethopterin-resistant Lactobacillus casei thymidylate synthetase-catalyzed dTMP formation using dUMP as substrate by spectrophotometri...				J Med Chem 20: 1469-73 (1977) BindingDB Entry DOI: 10.7270/Q2P55Q1K
					More data for this Ligand-Target Pair
Thymidylate synthase (Escherichia coli)	BDBM50221257 (4-(4,5-dihydro-5-thioxo-1,3,4-thiadiazol-2-yl)-1-(...) Show SMILES CC(C)CC=NNC(=O)Nc1nnc(S)s1 |w:5.5| Show InChI InChI=1S/C8H13N5OS2/c1-5(2)3-4-9-11-6(14)10-7-12-13-8(15)16-7/h4-5H,3H2,1-2H3,(H,13,15)(H2,10,11,12,14)	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	1.60E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for the inhibition of dTMP synthetase with respect to dUMP.				J Med Chem 24: 1161-5 (1982) BindingDB Entry DOI: 10.7270/Q2B56K8B
					More data for this Ligand-Target Pair
Thymidylate synthase (Escherichia coli)	BDBM50367025 (CHEMBL603336) Show SMILES O[C@@H]1[C@@H](COP(O)(O)=O)OC([C@H]1O)n1ccc(=O)[nH]c1=O |r| Show InChI InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7+,8?/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for the inhibition of dTMP synthetase with respect to dUMP.				J Med Chem 24: 1161-5 (1982) BindingDB Entry DOI: 10.7270/Q2B56K8B
					More data for this Ligand-Target Pair
Thymidylate synthase (Escherichia coli)	BDBM50421668 (CHEMBL2311177) Show SMILES Cc1cn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]2O)c(=O)nc1N |r| Show InChI InChI=1S/C10H16N3O8P/c1-4-2-13(10(16)12-8(4)11)9-7(15)6(14)5(21-9)3-20-22(17,18)19/h2,5-7,9,14-15H,3H2,1H3,(H2,11,12,16)(H2,17,18,19)/t5-,6-,7+,9-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	1.20E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for the inhibition of dTMP synthetase with respect to dUMP.				J Med Chem 24: 1161-5 (1982) BindingDB Entry DOI: 10.7270/Q2B56K8B
					More data for this Ligand-Target Pair
Thymidylate synthase (Escherichia coli)	BDBM50367024 (CHEMBL606019) Show SMILES CCc1cn(C2O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C11H17N2O9P/c1-2-5-3-13(11(17)12-9(5)16)10-8(15)7(14)6(22-10)4-21-23(18,19)20/h3,6-8,10,14-15H,2,4H2,1H3,(H,12,16,17)(H2,18,19,20)/t6-,7-,8+,10?/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.30E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for the inhibition of dTMP synthetase with respect to dUMP.				J Med Chem 24: 1161-5 (1982) BindingDB Entry DOI: 10.7270/Q2B56K8B
					More data for this Ligand-Target Pair
Adenosylhomocysteinase (Homo sapiens (Human))	BDBM50135288 ((1S,2R,3S,4R)-4-(6-Amino-purin-9-yl)-cyclopentane-...) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O Show InChI InChI=1S/C10H13N5O3/c11-9-6-10(13-2-12-9)15(3-14-6)4-1-5(16)8(18)7(4)17/h2-5,7-8,16-18H,1H2,(H2,11,12,13)/t4-,5+,7+,8-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Gifu University Curated by ChEMBL					Assay Description Inhibitory activity of the compound against human S-adenosyl-L-homocysteine hydrolase				Bioorg Med Chem Lett 13: 3963-5 (2003) BindingDB Entry DOI: 10.7270/Q2125S2X
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosylhomocysteinase (Plasmodium falciparum 3D7)	BDBM50135288 ((1S,2R,3S,4R)-4-(6-Amino-purin-9-yl)-cyclopentane-...) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O Show InChI InChI=1S/C10H13N5O3/c11-9-6-10(13-2-12-9)15(3-14-6)4-1-5(16)8(18)7(4)17/h2-5,7-8,16-18H,1H2,(H2,11,12,13)/t4-,5+,7+,8-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	3.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Gifu University Curated by ChEMBL					Assay Description Inhibitory activity of the compound against P. falciparum S-adenosyl-L-homocysteine hydrolase				Bioorg Med Chem Lett 13: 3963-5 (2003) BindingDB Entry DOI: 10.7270/Q2125S2X
					More data for this Ligand-Target Pair
Adenosylhomocysteinase (Plasmodium falciparum 3D7)	BDBM50135289 ((1S,2R,3S,4R)-4-(6-Amino-2-fluoro-purin-9-yl)-cycl...) Show SMILES Nc1nc(F)nc2n(cnc12)[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O Show InChI InChI=1S/C10H12FN5O3/c11-10-14-8(12)5-9(15-10)16(2-13-5)3-1-4(17)7(19)6(3)18/h2-4,6-7,17-19H,1H2,(H2,12,14,15)/t3-,4+,6+,7-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
Gifu University Curated by ChEMBL					Assay Description Inhibitory activity of the compound against P. falciparum S-adenosyl-L-homocysteine hydrolase				Bioorg Med Chem Lett 13: 3963-5 (2003) BindingDB Entry DOI: 10.7270/Q2125S2X
					More data for this Ligand-Target Pair
Adenosylhomocysteinase (Homo sapiens (Human))	BDBM50135289 ((1S,2R,3S,4R)-4-(6-Amino-2-fluoro-purin-9-yl)-cycl...) Show SMILES Nc1nc(F)nc2n(cnc12)[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O Show InChI InChI=1S/C10H12FN5O3/c11-10-14-8(12)5-9(15-10)16(2-13-5)3-1-4(17)7(19)6(3)18/h2-4,6-7,17-19H,1H2,(H2,12,14,15)/t3-,4+,6+,7-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	6.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
Gifu University Curated by ChEMBL					Assay Description Inhibitory activity of the compound against P. falciparum S-adenosyl-L-homocysteine hydrolase				Bioorg Med Chem Lett 13: 3963-5 (2003) BindingDB Entry DOI: 10.7270/Q2125S2X
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50022238 ((R)-5-Fluoro-1-((4S,5R)-4-hydroxy-5-methylphosphat...) Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(F)c(=O)[nH]c1=O Show InChI InChI=1S/C9H12FN2O8P/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 KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity to amethopterin-resistant Lactobacillus casei thymidylate synthetase in presence of cofactor not permitting covalent bond formation				J Med Chem 20: 1469-73 (1977) BindingDB Entry DOI: 10.7270/Q2P55Q1K
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thymidylate synthase (Homo sapiens (Human))	BDBM50000965 (CHEMBL3228982) Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(\C=C\C(F)(F)F)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C12H14F3N2O8P/c13-12(14,15)2-1-6-4-17(11(20)16-10(6)19)9-3-7(18)8(25-9)5-24-26(21,22)23/h1-2,4,7-9,18H,3,5H2,(H,16,19,20)(H2,21,22,23)/b2-1+/t7-,8+,9+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	2.50E+4	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity to thymidylate synthetase (unknown origin)				J Med Chem 22: 339-40 (1979) BindingDB Entry DOI: 10.7270/Q2183804
					More data for this Ligand-Target Pair