Compile Data Set for Download or QSAR

Found 177 hits of ki for UniProtKB: P00469   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/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 (Lactobacillus casei)	BDBM50161776 ((S)-2-(5-Benzyloxycarbonylamino-naphthalene-1-sulf...) Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)c2cccc3c(NC(=O)OCc4ccccc4)cccc23)C(O)=O)cc1 Show InChI InChI=1S/C39H35N3O9S2/c1-42(2)35-17-7-15-32-30(35)13-9-19-37(32)53(48,49)51-28-22-20-26(21-23-28)24-34(38(43)44)41-52(46,47)36-18-8-12-29-31(36)14-6-16-33(29)40-39(45)50-25-27-10-4-3-5-11-27/h3-23,34,41H,24-25H2,1-2H3,(H,40,45)(H,43,44)/t34-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università degli Studi di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Inhibitory constant against thymidylate synthase from Lactobacillus casei				J Med Chem 48: 913-6 (2005) Article DOI: 10.1021/jm0491445 BindingDB Entry DOI: 10.7270/Q20R9NXK
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50161777 ((S)-3-[4-(5-Dimethylamino-naphthalene-1-sulfonylox...) Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)c2cccc3cc(ccc23)[N+]([O-])=O)C(O)=O)cc1 Show InChI InChI=1S/C31H27N3O9S2/c1-33(2)28-9-4-8-26-25(28)7-5-11-30(26)45(41,42)43-23-15-12-20(13-16-23)18-27(31(35)36)32-44(39,40)29-10-3-6-21-19-22(34(37)38)14-17-24(21)29/h3-17,19,27,32H,18H2,1-2H3,(H,35,36)/t27-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università degli Studi di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Inhibitory constant against thymidylate synthase from Lactobacillus casei				J Med Chem 48: 913-6 (2005) Article DOI: 10.1021/jm0491445 BindingDB Entry DOI: 10.7270/Q20R9NXK
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50161775 ((S)-2-(6-Amino-naphthalene-1-sulfonylamino)-3-[4-(...) Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)c2cccc3cc(N)ccc23)C(O)=O)cc1 Show InChI InChI=1S/C31H29N3O7S2/c1-34(2)28-9-4-8-26-25(28)7-5-11-30(26)43(39,40)41-23-15-12-20(13-16-23)18-27(31(35)36)33-42(37,38)29-10-3-6-21-19-22(32)14-17-24(21)29/h3-17,19,27,33H,18,32H2,1-2H3,(H,35,36)/t27-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università degli Studi di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Inhibitory constant against thymidylate synthase from Lactobacillus casei				J Med Chem 48: 913-6 (2005) Article DOI: 10.1021/jm0491445 BindingDB Entry DOI: 10.7270/Q20R9NXK
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50161778 ((S)-3-[4-(5-Dimethylamino-naphthalene-1-sulfonylox...) Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)c2cc3nnoc3c3ccccc23)C(O)=O)cc1 Show InChI InChI=1S/C31H26N4O8S2/c1-35(2)27-11-5-10-22-21(27)9-6-12-28(22)45(40,41)43-20-15-13-19(14-16-20)17-26(31(36)37)33-44(38,39)29-18-25-30(42-34-32-25)24-8-4-3-7-23(24)29/h3-16,18,26,33H,17H2,1-2H3,(H,36,37)/t26-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università degli Studi di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Inhibitory constant against thymidylate synthase from Lactobacillus casei				J Med Chem 48: 913-6 (2005) Article DOI: 10.1021/jm0491445 BindingDB Entry DOI: 10.7270/Q20R9NXK
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50161780 ((S)-2-(4-Benzyloxycarbonylamino-naphthalene-1-sulf...) Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)c2ccc(NC(=O)OCc3ccccc3)c3ccccc23)C(O)=O)cc1 Show InChI InChI=1S/C39H35N3O9S2/c1-42(2)35-16-8-15-32-30(35)14-9-17-37(32)53(48,49)51-28-20-18-26(19-21-28)24-34(38(43)44)41-52(46,47)36-23-22-33(29-12-6-7-13-31(29)36)40-39(45)50-25-27-10-4-3-5-11-27/h3-23,34,41H,24-25H2,1-2H3,(H,40,45)(H,43,44)/t34-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università degli Studi di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Inhibitory constant against thymidylate synthase from Lactobacillus casei				J Med Chem 48: 913-6 (2005) Article DOI: 10.1021/jm0491445 BindingDB Entry DOI: 10.7270/Q20R9NXK
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM18771 ((2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-...) Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C24H23N5O6/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/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t19-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	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 tested for inhibition of Thymidylate Synthase in L. casei,				J Med Chem 29: 478-82 (1986) BindingDB Entry DOI: 10.7270/Q2CR5SCZ
					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 Competitive inhibition of thymidylate synthase purified from methotrexate-resistant Lactobacillus casei using 2'-deoxy[5-3H]uridine 5'-phosphate by r...				J Med Chem 22: 1137-9 (1979) BindingDB Entry DOI: 10.7270/Q2XK8H3F
					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)	BDBM50085615 (CHEMBL3143067 | Phosphoric acid mono-{5-[5-(3-fluo...) Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(C#CCF)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C12H14FN2O8P/c13-3-1-2-7-5-15(12(18)14-11(7)17)10-4-8(16)9(23-10)6-22-24(19,20)21/h5,8-10,16H,3-4,6H2,(H,14,17,18)(H2,19,20,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
State University of New York Curated by ChEMBL					Assay Description The compound was evaluated for the binding affinity against L. casei dTMP synthase using spectrophotometric assay				Bioorg Med Chem Lett 10: 391-4 (2000) BindingDB Entry DOI: 10.7270/Q29P30VN
					More data for this Ligand-Target Pair
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)	BDBM50010241 (CHEMBL1234672) Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc([N+]([O-])=O)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C9H12N3O10P/c13-5-1-7(22-6(5)3-21-23(18,19)20)11-2-4(12(16)17)8(14)10-9(11)15/h2,5-7,13H,1,3H2,(H,10,14,15)(H2,18,19,20)/t5-,6+,7+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PubMed	29	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 synthase purified from methotrexate-resistant Lactobacillus casei using 2'-deoxy[5-3H]uridine 5'-phosphate by r...				J Med Chem 22: 1137-9 (1979) BindingDB Entry DOI: 10.7270/Q2XK8H3F
					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
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 Competitive inhibition of thymidylate synthase purified from methotrexate-resistant Lactobacillus casei using 2'-deoxy[5-3H]uridine 5'-phosphate by r...				J Med Chem 22: 1137-9 (1979) BindingDB Entry DOI: 10.7270/Q2XK8H3F
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50000038 (CHEMBL3228321) Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(S)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C9H13N2O8PS/c12-4-1-7(19-5(4)3-18-20(15,16)17)11-2-6(21)8(13)10-9(11)14/h2,4-5,7,12,21H,1,3H2,(H,10,13,14)(H2,15,16,17)/t4-,5+,7+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	40	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 synthase purified from methotrexate-resistant Lactobacillus casei using 2'-deoxy[5-3H]uridine 5'-phosphate by r...				J Med Chem 22: 1137-9 (1979) BindingDB Entry DOI: 10.7270/Q2XK8H3F
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50000038 (CHEMBL3228321) Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(S)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C9H13N2O8PS/c12-4-1-7(19-5(4)3-18-20(15,16)17)11-2-6(21)8(13)10-9(11)14/h2,4-5,7,12,21H,1,3H2,(H,10,13,14)(H2,15,16,17)/t4-,5+,7+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	48	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of dichloromethotrexate-resistant Lactobacillus casei thymidylate synthase by Dixon plot method				J Med Chem 22: 618-21 (1979) BindingDB Entry DOI: 10.7270/Q2280932
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM18771 ((2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-...) Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C24H23N5O6/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/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t19-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	60	-9.68	n/a	n/a	n/a	n/a	n/a	7.4	20
UNIMORE					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				J Med Chem 49: 5958-68 (2006) Article DOI: 10.1021/jm051187d BindingDB Entry DOI: 10.7270/Q2S180R0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thymidylate synthase (Lactobacillus casei)	BDBM50000037 (CHEMBL3228320) Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc([SeH])c(=O)[nH]c1=O |r| Show InChI InChI=1S/C9H13N2O8PSe/c12-4-1-7(19-5(4)3-18-20(15,16)17)11-2-6(21)8(13)10-9(11)14/h2,4-5,7,12,21H,1,3H2,(H,10,13,14)(H2,15,16,17)/t4-,5+,7+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Reversible competitive inhibition of dichloromethotrexate-resistant Lactobacillus casei thymidylate synthase using 5-mercapto-2'-deoxyuridylate as su...				J Med Chem 22: 618-21 (1979) BindingDB Entry DOI: 10.7270/Q2280932
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM18771 ((2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-...) Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C24H23N5O6/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/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t19-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	60	-9.68	n/a	n/a	n/a	n/a	n/a	7.0	20
Università di Modena e Reggio Emilia					Assay Description The inhibition assay pattern for all of the compounds was determined by steady-state kinetic analysis of the dependence of the TS enzyme activity on ...				Chem Biol 10: 1183-93 (2003) Article DOI: 10.1016/j.chembiol.2003.11.012 BindingDB Entry DOI: 10.7270/Q2TT4PDH
					More data for this Ligand-Target Pair				3D Structure (crystal)
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)	BDBM50016343 (2-{4-[4-(4-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-m...) Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NCCCC(=O)NCCCC(=O)NCCCC(=O)NC(CCC(O)=O)C(O)=O Show InChI InChI=1S/C32H43N11O8/c1-43(18-20-17-38-29-27(39-20)28(33)41-32(34)42-29)21-10-8-19(9-11-21)30(49)37-16-3-6-24(45)35-14-2-5-23(44)36-15-4-7-25(46)40-22(31(50)51)12-13-26(47)48/h8-11,17,22H,2-7,12-16,18H2,1H3,(H,35,45)(H,36,44)(H,37,49)(H,40,46)(H,47,48)(H,50,51)(H4,33,34,38,41,42)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for its ability to inhibit thymidylate synthetase isolated from MTX-resistant Lactobacillus casei				J Med Chem 29: 1872-6 (1986) BindingDB Entry DOI: 10.7270/Q2JH3K4Q
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50016340 (2-[4-(4-{4-[4-(4-{4-[(2,4-Diamino-pteridin-6-ylmet...) Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NCCCC(=O)NCCCC(=O)NCCCC(=O)NCCCC(=O)NCCCC(=O)NC(CCC(O)=O)C(O)=O Show InChI InChI=1S/C40H57N13O10/c1-53(24-26-23-48-37-35(49-26)36(41)51-40(42)52-37)27-14-12-25(13-15-27)38(61)47-22-5-10-32(57)45-20-3-8-30(55)43-18-2-7-29(54)44-19-4-9-31(56)46-21-6-11-33(58)50-28(39(62)63)16-17-34(59)60/h12-15,23,28H,2-11,16-22,24H2,1H3,(H,43,55)(H,44,54)(H,45,57)(H,46,56)(H,47,61)(H,50,58)(H,59,60)(H,62,63)(H4,41,42,48,51,52)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	172	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for its ability to inhibit thymidylate synthetase isolated from MTX-resistant Lactobacillus casei				J Med Chem 29: 1872-6 (1986) BindingDB Entry DOI: 10.7270/Q2JH3K4Q
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50016339 (2-(4-{4-[4-(4-{4-[(2,4-Diamino-pteridin-6-ylmethyl...) Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NCCCC(=O)NCCCC(=O)NCCCC(=O)NCCCC(=O)NC(CCC(O)=O)C(O)=O Show InChI InChI=1S/C36H50N12O9/c1-48(21-23-20-43-33-31(44-23)32(37)46-36(38)47-33)24-12-10-22(11-13-24)34(55)42-19-4-8-28(51)40-17-2-6-26(49)39-16-3-7-27(50)41-18-5-9-29(52)45-25(35(56)57)14-15-30(53)54/h10-13,20,25H,2-9,14-19,21H2,1H3,(H,39,49)(H,40,51)(H,41,50)(H,42,55)(H,45,52)(H,53,54)(H,56,57)(H4,37,38,43,46,47)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	189	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for its ability to inhibit thymidylate synthetase isolated from MTX-resistant Lactobacillus casei				J Med Chem 29: 1872-6 (1986) BindingDB Entry DOI: 10.7270/Q2JH3K4Q
					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 Competitive inhibition of thymidylate synthase purified from methotrexate-resistant Lactobacillus casei using 2'-deoxy[5-3H]uridine 5'-phosphate by r...				J Med Chem 22: 1137-9 (1979) BindingDB Entry DOI: 10.7270/Q2XK8H3F
					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 (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)	BDBM50016342 (2-[4-(4-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-meth...) Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NCCCC(=O)NCCCC(=O)NC(CCC(O)=O)C(O)=O Show InChI InChI=1S/C28H36N10O7/c1-38(15-17-14-33-25-23(34-17)24(29)36-28(30)37-25)18-8-6-16(7-9-18)26(43)32-13-2-4-20(39)31-12-3-5-21(40)35-19(27(44)45)10-11-22(41)42/h6-9,14,19H,2-5,10-13,15H2,1H3,(H,31,39)(H,32,43)(H,35,40)(H,41,42)(H,44,45)(H4,29,30,33,36,37)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	205	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for its ability to inhibit thymidylate synthetase isolated from MTX-resistant Lactobacillus casei				J Med Chem 29: 1872-6 (1986) BindingDB Entry DOI: 10.7270/Q2JH3K4Q
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50023636 (CHEMBL3144190 | Phosphoric acid mono-{5-[5-(4-benz...) Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(-c2ccc(OCc3ccccc3)cc2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C22H23N2O9P/c25-18-10-20(33-19(18)13-32-34(28,29)30)24-11-17(21(26)23-22(24)27)15-6-8-16(9-7-15)31-12-14-4-2-1-3-5-14/h1-9,11,18-20,25H,10,12-13H2,(H,23,26,27)(H2,28,29,30)/p-2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	310	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Inhibitory effect on Lactobacillus casei thymidylate synthase				J Med Chem 31: 1141-7 (1988) BindingDB Entry DOI: 10.7270/Q2ZS2X3H
					More data for this Ligand-Target Pair				3D Structure (docked)
Thymidylate synthase (Lactobacillus casei)	BDBM50149206 ((S)-2-{4-[(R)-2-(2-Carboxy-ethylcarbamoyl)-pyrroli...) Show SMILES OC(=O)CCNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C20H25N3O10S/c24-16(25)8-7-14(20(30)31)22-18(28)12-3-5-13(6-4-12)34(32,33)23-11-1-2-15(23)19(29)21-10-9-17(26)27/h3-6,14-15H,1-2,7-11H2,(H,21,29)(H,22,28)(H,24,25)(H,26,27)(H,30,31)/t14-,15+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	330	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sunesis Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Tested for binding affinity towards thymidylate synthase				J Med Chem 47: 3463-82 (2004) Article DOI: 10.1021/jm040031v BindingDB Entry DOI: 10.7270/Q2NC61ZJ
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50016341 (2-(4-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-...) Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NCCCC(=O)NC(CCC(O)=O)C(O)=O Show InChI InChI=1S/C24H29N9O6/c1-33(12-14-11-28-21-19(29-14)20(25)31-24(26)32-21)15-6-4-13(5-7-15)22(37)27-10-2-3-17(34)30-16(23(38)39)8-9-18(35)36/h4-7,11,16H,2-3,8-10,12H2,1H3,(H,27,37)(H,30,34)(H,35,36)(H,38,39)(H4,25,26,28,31,32)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	336	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for its ability to inhibit thymidylate synthetase isolated from MTX-resistant Lactobacillus casei				J Med Chem 29: 1872-6 (1986) BindingDB Entry DOI: 10.7270/Q2JH3K4Q
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50443313 (CHEMBL3088233) Show SMILES O=C(Oc1ccc2OC(=O)c3cccc1c23)c1cccc(c1)C#N Show InChI InChI=1S/C19H9NO4/c20-10-11-3-1-4-12(9-11)18(21)23-15-7-8-16-17-13(15)5-2-6-14(17)19(22)24-16/h1-9H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	390	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Modena and Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of Lactobacillus casei thymidylate synthase using MTHF and dUMP as substrates				J Med Chem 56: 9356-60 (2013) Article DOI: 10.1021/jm4014086 BindingDB Entry DOI: 10.7270/Q26D5VFP
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50027919 (5-fluoro-deoxyuridinemonophosphate | CHEMBL416879) Show SMILES OC1CC(OC1OP([O-])([O-])=O)n1cc(F)c(=O)[nH]c1=O Show InChI InChI=1S/C8H10FN2O8P/c9-3-2-11(8(14)10-6(3)13)5-1-4(12)7(18-5)19-20(15,16)17/h2,4-5,7,12H,1H2,(H,10,13,14)(H2,15,16,17)/p-2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inactivation of thymidylate synthetase measured asKi at 6.8 pH 30 degrees centigrade temp				J Med Chem 26: 1028-36 (1983) BindingDB Entry DOI: 10.7270/Q2VD6XG7
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50404974 (5-NITRO-DUMP | CHEMBL2051758) Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cc([N+]([O-])=O)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C9H12N3O10P/c13-5-1-7(22-6(5)3-21-23(18,19)20)11-2-4(12(16)17)8(14)10-9(11)15/h2,5-7,13H,1,3H2,(H,10,14,15)(H2,18,19,20)/p-2/t5-,6+,7+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inactivation of thymidylate synthetase measured asKi at 6.8 pH 30 degrees centigrade temp				J Med Chem 26: 1028-36 (1983) BindingDB Entry DOI: 10.7270/Q2VD6XG7
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50010240 (CHEMBL3246102) Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(C#N)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C10H12N3O8P/c11-2-5-3-13(10(16)12-9(5)15)8-1-6(14)7(21-8)4-20-22(17,18)19/h3,6-8,14H,1,4H2,(H,12,15,16)(H2,17,18,19)/t6-,7+,8+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	550	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 synthase purified from methotrexate-resistant Lactobacillus casei using 2'-deoxy[5-3H]uridine 5'-phosphate by r...				J Med Chem 22: 1137-9 (1979) BindingDB Entry DOI: 10.7270/Q2XK8H3F
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50028122 (2-Amino-3,7-dihydro-pyrrolo[2,3-d]pyrimidin-4-one ...) Show SMILES Nc1nc2[nH]ccc2c(=O)[nH]1 Show InChI InChI=1S/C6H6N4O/c7-6-9-4-3(1-2-8-4)5(11)10-6/h1-2H,(H4,7,8,9,10,11)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents	PubMed	550	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eisai Company, Ltd. Curated by ChEMBL					Assay Description Binding affinity against TS				J Med Chem 37: 1616-24 (1994) BindingDB Entry DOI: 10.7270/Q21G0MWV
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50226709 (CHEMBL3143111) Show SMILES CC1=C(C)C(=O)C(=CC1=O)c1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O |r,c:1,6| Show InChI InChI=1S/C17H19N2O10P/c1-7-8(2)15(22)9(3-11(7)20)10-5-19(17(24)18-16(10)23)14-4-12(21)13(29-14)6-28-30(25,26)27/h3,5,12-14,21H,4,6H2,1-2H3,(H,18,23,24)(H2,25,26,27)/t12-,13+,14+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	590	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Ability to inhibit the thymidylate synthase from L. casei was determined and expressed as inhibition constant(Ki)				J Med Chem 30: 409-19 (1987) BindingDB Entry DOI: 10.7270/Q2NP23DS
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50023645 (CHEMBL3144187 | Phosphoric acid mono-[5-(2,4-dioxo...) Show SMILES Cc1ccc(cc1)-c1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C16H19N2O8P/c1-9-2-4-10(5-3-9)11-7-18(16(21)17-15(11)20)14-6-12(19)13(26-14)8-25-27(22,23)24/h2-5,7,12-14,19H,6,8H2,1H3,(H,17,20,21)(H2,22,23,24)/p-2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	610	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Inhibitory effect on Lactobacillus casei thymidylate synthase				J Med Chem 31: 1141-7 (1988) BindingDB Entry DOI: 10.7270/Q2ZS2X3H
					More data for this Ligand-Target Pair				3D Structure (docked)
Thymidylate synthase (Lactobacillus casei)	BDBM50021750 (CHEMBL3143104 | Phosphoric acid mono-{3-hydroxy-5-...) Show SMILES CC1=C(C(=O)c2ccccc2C1=O)c1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O |r,t:1| Show InChI InChI=1S/C20H19N2O10P/c1-9-16(18(25)11-5-3-2-4-10(11)17(9)24)12-7-22(20(27)21-19(12)26)15-6-13(23)14(32-15)8-31-33(28,29)30/h2-5,7,13-15,23H,6,8H2,1H3,(H,21,26,27)(H2,28,29,30)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	610	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Ability to inhibit the thymidylate synthase from L. casei was determined and expressed as inhibition constant(Ki)				J Med Chem 30: 409-19 (1987) BindingDB Entry DOI: 10.7270/Q2NP23DS
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM18764 (1,8-naphthalein derivative, 11 | 8-chloro-4,4-bis(...) Show SMILES Oc1ccc(cc1Cl)C1(OC(=O)c2cccc3c(Cl)ccc1c23)c1ccc(O)c(Cl)c1 Show InChI InChI=1S/C24H13Cl3O4/c25-17-7-6-16-22-14(17)2-1-3-15(22)23(30)31-24(16,12-4-8-20(28)18(26)10-12)13-5-9-21(29)19(27)11-13/h1-11,28-29H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	700	-8.25	n/a	n/a	n/a	n/a	n/a	7.4	20
UNIMORE					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				J Med Chem 49: 5958-68 (2006) Article DOI: 10.1021/jm051187d BindingDB Entry DOI: 10.7270/Q2S180R0
					More data for this Ligand-Target Pair				3D Structure (docked)
Thymidylate synthase (Lactobacillus casei)	BDBM18763 (1,8-naphthalein derivative, 10 | 4,4-bis(3-chloro-...) Show SMILES Oc1ccc(cc1Cl)C1(OC(=O)c2cccc3cccc1c23)c1ccc(O)c(Cl)c1 Show InChI InChI=1S/C24H14Cl2O4/c25-18-11-14(7-9-20(18)27)24(15-8-10-21(28)19(26)12-15)17-6-2-4-13-3-1-5-16(22(13)17)23(29)30-24/h1-12,27-28H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	700	-8.25	n/a	n/a	n/a	n/a	n/a	7.4	20
UNIMORE					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				J Med Chem 49: 5958-68 (2006) Article DOI: 10.1021/jm051187d BindingDB Entry DOI: 10.7270/Q2S180R0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thymidylate synthase (Lactobacillus casei)	BDBM18763 (1,8-naphthalein derivative, 10 | 4,4-bis(3-chloro-...) Show SMILES Oc1ccc(cc1Cl)C1(OC(=O)c2cccc3cccc1c23)c1ccc(O)c(Cl)c1 Show InChI InChI=1S/C24H14Cl2O4/c25-18-11-14(7-9-20(18)27)24(15-8-10-21(28)19(26)12-15)17-6-2-4-13-3-1-5-16(22(13)17)23(29)30-24/h1-12,27-28H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universita degli Studi di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of Lactobacillus casei thymidylate synthase using N5,N10-methylene tetrahydrofolate by chromogenic assay				J Med Chem 54: 5454-67 (2011) Article DOI: 10.1021/jm2005018 BindingDB Entry DOI: 10.7270/Q2VH5P6D
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thymidylate synthase (Lactobacillus casei)	BDBM18753 (4,4-bis(3-bromo-4-hydroxyphenyl)-10-chloro-3-oxatr...) Show SMILES Oc1ccc(cc1Br)C1(OC(=O)c2ccc(Cl)c3cccc1c23)c1ccc(O)c(Br)c1 Show InChI InChI=1S/C24H13Br2ClO4/c25-17-10-12(4-8-20(17)28)24(13-5-9-21(29)18(26)11-13)16-3-1-2-14-19(27)7-6-15(22(14)16)23(30)31-24/h1-11,28-29H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	800	-8.17	n/a	n/a	n/a	n/a	n/a	7.4	20
University of California at San Francisco					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				Acta Crystallogr D Biol Crystallogr 61: 1320-34 (2005) Article DOI: 10.1107/S0907444905022638 BindingDB Entry DOI: 10.7270/Q2WS8RHG
					More data for this Ligand-Target Pair				3D Structure (docked)
Thymidylate synthase (Lactobacillus casei)	BDBM18772 (1,8-naphthalein derivative, 16 | 4,4-bis(3-bromo-4...) Show SMILES Oc1ccc(cc1Br)C1(OC(=O)c2cccc3c(Cl)ccc1c23)c1ccc(O)c(Br)c1 Show InChI InChI=1S/C24H13Br2ClO4/c25-17-10-12(4-8-20(17)28)24(13-5-9-21(29)18(26)11-13)16-6-7-19(27)14-2-1-3-15(22(14)16)23(30)31-24/h1-11,28-29H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	800	-8.17	n/a	n/a	n/a	n/a	n/a	7.0	20
Università di Modena e Reggio Emilia					Assay Description The inhibition assay pattern for all of the compounds was determined by steady-state kinetic analysis of the dependence of the TS enzyme activity on ...				Chem Biol 10: 1183-93 (2003) Article DOI: 10.1016/j.chembiol.2003.11.012 BindingDB Entry DOI: 10.7270/Q2TT4PDH
					More data for this Ligand-Target Pair				3D Structure (docked)
Thymidylate synthase (Lactobacillus casei)	BDBM84597 (Dansyl derivative, rigid DDT, 1R) Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc2C[C@H](N(Cc2c1)S(=O)(=O)c1cccc2c(cccc12)N(C)C)C(O)=O |r| Show InChI InChI=1S/C34H33N3O7S2/c1-35(2)29-13-5-11-27-25(29)9-7-15-32(27)45(40,41)37-21-23-19-24(18-17-22(23)20-31(37)34(38)39)44-46(42,43)33-16-8-10-26-28(33)12-6-14-30(26)36(3)4/h5-19,31H,20-21H2,1-4H3,(H,38,39)/t31-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università degli Studi di Modena e Reggio Emilia via Campi 183					Assay Description All compounds were screened for inhibitory activity against Lactobacillus casei thymidylate synthase (LcTS) and Escherichia coli thymidylate synthase...				Chembiochem 9: 779-90 (2008) Article DOI: 10.1002/cbic.200700524 BindingDB Entry DOI: 10.7270/Q2PG1Q89
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM18768 (1,8-naphthalein derivative, 15 | 4,4-bis(3,5-dibro...) Show SMILES Oc1c(Br)cc(cc1Br)C1(OC(=O)c2cccc3cccc1c23)c1cc(Br)c(O)c(Br)c1 Show InChI InChI=1S/C24H12Br4O4/c25-16-7-12(8-17(26)21(16)29)24(13-9-18(27)22(30)19(28)10-13)15-6-2-4-11-3-1-5-14(20(11)15)23(31)32-24/h1-10,29-30H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	900	-8.10	n/a	n/a	n/a	n/a	n/a	7.4	20
UNIMORE					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				J Med Chem 49: 5958-68 (2006) Article DOI: 10.1021/jm051187d BindingDB Entry DOI: 10.7270/Q2S180R0
					More data for this Ligand-Target Pair				3D Structure (docked)
Thymidylate synthase (Lactobacillus casei)	BDBM50023647 (CHEMBL3144186 | Phosphoric acid mono-[5-(2,4-dioxo...) Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(-c2ccccc2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C15H17N2O8P/c18-11-6-13(25-12(11)8-24-26(21,22)23)17-7-10(14(19)16-15(17)20)9-4-2-1-3-5-9/h1-5,7,11-13,18H,6,8H2,(H,16,19,20)(H2,21,22,23)/p-2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	960	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Inhibitory effect on Lactobacillus casei thymidylate synthase				J Med Chem 31: 1141-7 (1988) BindingDB Entry DOI: 10.7270/Q2ZS2X3H
					More data for this Ligand-Target Pair				3D Structure (docked)
Thymidylate synthase (Lactobacillus casei)	BDBM50251163 (2-[(3,4-Dichloro-phenyl)amino]-3-phenyl-5,7-diamin...) Show SMILES Nc1cc(N)c2nc(c(Nc3ccc(Cl)c(Cl)c3)nc2c1)-c1ccccc1 Show InChI InChI=1S/C20H15Cl2N5/c21-14-7-6-13(10-15(14)22)25-20-18(11-4-2-1-3-5-11)27-19-16(24)8-12(23)9-17(19)26-20/h1-10H,23-24H2,(H,25,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università degli Studi di Sassari Curated by ChEMBL					Assay Description Inhibition of Lactobacillus casei thymidylate synthase				Eur J Med Chem 43: 189-203 (2008) Article DOI: 10.1016/j.ejmech.2007.03.035 BindingDB Entry DOI: 10.7270/Q27P8Z43
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM18766 (1,8-naphthalein derivative, 13 | 4-(3-bromo-4-hydr...) Show SMILES Oc1ccc(cc1)C1(OC(=O)c2cccc3cccc1c23)c1ccc(O)c(Br)c1 Show InChI InChI=1S/C24H15BrO4/c25-20-13-16(9-12-21(20)27)24(15-7-10-17(26)11-8-15)19-6-2-4-14-3-1-5-18(22(14)19)23(28)29-24/h1-13,26-27H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.00E+3	-8.04	n/a	n/a	n/a	n/a	n/a	7.4	20
UNIMORE					Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...				J Med Chem 49: 5958-68 (2006) Article DOI: 10.1021/jm051187d BindingDB Entry DOI: 10.7270/Q2S180R0
					More data for this Ligand-Target Pair				3D Structure (docked)
Thymidylate synthase (Lactobacillus casei)	BDBM50023637 (CHEMBL3144189 | Phosphoric acid mono-{5-[5-(4-amin...) Show SMILES Nc1ccc(cc1)-c1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C15H18N3O8P/c16-9-3-1-8(2-4-9)10-6-18(15(21)17-14(10)20)13-5-11(19)12(26-13)7-25-27(22,23)24/h1-4,6,11-13,19H,5,7,16H2,(H,17,20,21)(H2,22,23,24)/p-2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.13E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Inhibitory effect on Lactobacillus casei thymidylate synthase				J Med Chem 31: 1141-7 (1988) BindingDB Entry DOI: 10.7270/Q2ZS2X3H
					More data for this Ligand-Target Pair				3D Structure (docked)
Thymidylate synthase (Lactobacillus casei)	BDBM50443314 (CHEMBL3088232) Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)Oc1ccc2OC(=O)c3cccc1c23 Show InChI InChI=1S/C18H9NO6/c20-17(10-4-6-11(7-5-10)19(22)23)24-14-8-9-15-16-12(14)2-1-3-13(16)18(21)25-15/h1-9H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	Article PubMed	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Modena and Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of Lactobacillus casei thymidylate synthase using MTHF and dUMP as substrates				J Med Chem 56: 9356-60 (2013) Article DOI: 10.1021/jm4014086 BindingDB Entry DOI: 10.7270/Q26D5VFP
					More data for this Ligand-Target Pair

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