Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 50000506   

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 (Mus musculus)	BDBM50006689 ((S)-2-(2-fluoro-4-(((2-methyl-4-oxo-3,4-dihydroqui...) Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1 Show InChI InChI=1S/C25H23FN4O6/c1-3-10-30(13-15-4-7-20-18(11-15)24(34)28-14(2)27-20)16-5-6-17(19(26)12-16)23(33)29-21(25(35)36)8-9-22(31)32/h1,4-7,11-12,21H,8-10,13H2,2H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of thymidylate synthase from L1210 cells				J Med Chem 35: 2321-7 (1992) BindingDB Entry DOI: 10.7270/Q2XW4HRJ
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50006687 ((S)-2-(4-(((2-methyl-4-oxo-3,4-dihydroquinazolin-6...) Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C25H24N4O6/c1-3-12-29(14-16-4-9-20-19(13-16)24(33)27-15(2)26-20)18-7-5-17(6-8-18)23(32)28-21(25(34)35)10-11-22(30)31/h1,4-9,13,21H,10-12,14H2,2H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)/t21-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of thymidylate synthase from L1210 cells				J Med Chem 35: 2321-7 (1992) BindingDB Entry DOI: 10.7270/Q2XW4HRJ
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50006685 (2-{2,6-Difluoro-4-[(2-methyl-4-oxo-3,4-dihydro-qui...) Show SMILES Cc1nc2ccc(CN(CC#C)c3cc(F)c(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1 Show InChI InChI=1S/C25H22F2N4O6/c1-3-8-31(12-14-4-5-19-16(9-14)23(34)29-13(2)28-19)15-10-17(26)22(18(27)11-15)24(35)30-20(25(36)37)6-7-21(32)33/h1,4-5,9-11,20H,6-8,12H2,2H3,(H,30,35)(H,32,33)(H,36,37)(H,28,29,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	80	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of thymidylate synthase from L1210 cells				J Med Chem 35: 2321-7 (1992) BindingDB Entry DOI: 10.7270/Q2XW4HRJ
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50006694 ((S)-2-(2-fluoro-4-(methyl((2-methyl-4-oxo-3,4-dihy...) Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c1 Show InChI InChI=1S/C23H23FN4O6/c1-12-25-18-6-3-13(9-16(18)22(32)26-12)11-28(2)14-4-5-15(17(24)10-14)21(31)27-19(23(33)34)7-8-20(29)30/h3-6,9-10,19H,7-8,11H2,1-2H3,(H,27,31)(H,29,30)(H,33,34)(H,25,26,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of thymidylate synthase from L1210 cells				J Med Chem 35: 2321-7 (1992) BindingDB Entry DOI: 10.7270/Q2XW4HRJ
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50006691 ((S)-2-(4-(methyl((2-methyl-4-oxo-3,4-dihydroquinaz...) Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C23H24N4O6/c1-13-24-18-8-3-14(11-17(18)22(31)25-13)12-27(2)16-6-4-15(5-7-16)21(30)26-19(23(32)33)9-10-20(28)29/h3-8,11,19H,9-10,12H2,1-2H3,(H,26,30)(H,28,29)(H,32,33)(H,24,25,31)/t19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of thymidylate synthase from L1210 cells				J Med Chem 35: 2321-7 (1992) BindingDB Entry DOI: 10.7270/Q2XW4HRJ
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50006686 (2-{2,5-Difluoro-4-[(2-methyl-4-oxo-3,4-dihydro-qui...) Show SMILES Cc1nc2ccc(CN(CC#C)c3cc(F)c(cc3F)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C25H22F2N4O6/c1-3-8-31(12-14-4-5-19-16(9-14)24(35)29-13(2)28-19)21-11-17(26)15(10-18(21)27)23(34)30-20(25(36)37)6-7-22(32)33/h1,4-5,9-11,20H,6-8,12H2,2H3,(H,30,34)(H,32,33)(H,36,37)(H,28,29,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	600	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of thymidylate synthase from L1210 cells				J Med Chem 35: 2321-7 (1992) BindingDB Entry DOI: 10.7270/Q2XW4HRJ
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50006683 (2-{2,6-Difluoro-4-[methyl-(2-methyl-4-oxo-3,4-dihy...) Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1cc(F)c(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c1 Show InChI InChI=1S/C23H22F2N4O6/c1-11-26-17-4-3-12(7-14(17)21(32)27-11)10-29(2)13-8-15(24)20(16(25)9-13)22(33)28-18(23(34)35)5-6-19(30)31/h3-4,7-9,18H,5-6,10H2,1-2H3,(H,28,33)(H,30,31)(H,34,35)(H,26,27,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	950	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of thymidylate synthase from L1210 cells				J Med Chem 35: 2321-7 (1992) BindingDB Entry DOI: 10.7270/Q2XW4HRJ
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50006688 (2-{2,3-Difluoro-4-[methyl-(2-methyl-4-oxo-3,4-dihy...) Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c1F Show InChI InChI=1S/C23H22F2N4O6/c1-11-26-15-5-3-12(9-14(15)22(33)27-11)10-29(2)17-7-4-13(19(24)20(17)25)21(32)28-16(23(34)35)6-8-18(30)31/h3-5,7,9,16H,6,8,10H2,1-2H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of thymidylate synthase from L1210 cells				J Med Chem 35: 2321-7 (1992) BindingDB Entry DOI: 10.7270/Q2XW4HRJ
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50006693 (2-{2,5-Difluoro-4-[methyl-(2-methyl-4-oxo-3,4-dihy...) Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1cc(F)c(cc1F)C(=O)N[C@@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C23H22F2N4O6/c1-11-26-17-4-3-12(7-14(17)22(33)27-11)10-29(2)19-9-15(24)13(8-16(19)25)21(32)28-18(23(34)35)5-6-20(30)31/h3-4,7-9,18H,5-6,10H2,1-2H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of thymidylate synthase from L1210 cells				J Med Chem 35: 2321-7 (1992) BindingDB Entry DOI: 10.7270/Q2XW4HRJ
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50006690 ((S)-2-(3-fluoro-4-(methyl((2-methyl-4-oxo-3,4-dihy...) Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(cc1F)C(=O)N[C@@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C23H23FN4O6/c1-12-25-17-5-3-13(9-15(17)22(32)26-12)11-28(2)19-7-4-14(10-16(19)24)21(31)27-18(23(33)34)6-8-20(29)30/h3-5,7,9-10,18H,6,8,11H2,1-2H3,(H,27,31)(H,29,30)(H,33,34)(H,25,26,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.14E+3	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of thymidylate synthase from L1210 cells				J Med Chem 35: 2321-7 (1992) BindingDB Entry DOI: 10.7270/Q2XW4HRJ
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50006684 ((S)-2-(3-fluoro-4-(((2-methyl-4-oxo-3,4-dihydroqui...) Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3F)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C25H23FN4O6/c1-3-10-30(13-15-4-6-19-17(11-15)24(34)28-14(2)27-19)21-8-5-16(12-18(21)26)23(33)29-20(25(35)36)7-9-22(31)32/h1,4-6,8,11-12,20H,7,9-10,13H2,2H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.43E+3	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of thymidylate synthase from L1210 cells				J Med Chem 35: 2321-7 (1992) BindingDB Entry DOI: 10.7270/Q2XW4HRJ
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50006692 (2-{2,3-Difluoro-4-[(2-methyl-4-oxo-3,4-dihydro-qui...) Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3F)cc2c(=O)[nH]1 Show InChI InChI=1S/C25H22F2N4O6/c1-3-10-31(12-14-4-6-17-16(11-14)24(35)29-13(2)28-17)19-8-5-15(21(26)22(19)27)23(34)30-18(25(36)37)7-9-20(32)33/h1,4-6,8,11,18H,7,9-10,12H2,2H3,(H,30,34)(H,32,33)(H,36,37)(H,28,29,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of thymidylate synthase from L1210 cells				J Med Chem 35: 2321-7 (1992) BindingDB Entry DOI: 10.7270/Q2XW4HRJ
					More data for this Ligand-Target Pair