Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 50008868   

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))	BDBM50078072 ((S)-4-(4-(2-amino-6-methyl-4-oxo-4,7-dihydro-3H-py...) Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O Show InChI InChI=1S/C19H19N5O6S/c1-8-14(13-15(21-8)23-19(20)24-17(13)28)31-10-4-2-9(3-5-10)16(27)22-11(18(29)30)6-7-12(25)26/h2-5,11H,6-7H2,1H3,(H,22,27)(H,25,26)(H,29,30)(H4,20,21,23,24,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Compound was evaluated for the inhibition at a given concentration against Lactobacillus casei Thymidylate synthase				J Med Chem 42: 2272-9 (1999) Article DOI: 10.1021/jm980586o BindingDB Entry DOI: 10.7270/Q29Z9421
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	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 NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	36	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Compound was evaluated for the inhibition at a given concentration against Lactobacillus casei TS				J Med Chem 42: 2272-9 (1999) Article DOI: 10.1021/jm980586o BindingDB Entry DOI: 10.7270/Q29Z9421
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	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 NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	36	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Compound was evaluated for the inhibition at a given concentration against recombinant human TS				J Med Chem 42: 2272-9 (1999) Article DOI: 10.1021/jm980586o BindingDB Entry DOI: 10.7270/Q29Z9421
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50078072 ((S)-4-(4-(2-amino-6-methyl-4-oxo-4,7-dihydro-3H-py...) Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O Show InChI InChI=1S/C19H19N5O6S/c1-8-14(13-15(21-8)23-19(20)24-17(13)28)31-10-4-2-9(3-5-10)16(27)22-11(18(29)30)6-7-12(25)26/h2-5,11H,6-7H2,1H3,(H,22,27)(H,25,26)(H,29,30)(H4,20,21,23,24,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	42	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Compound was evaluated for the inhibition at a given concentration against recombinant human Thymidylate synthase				J Med Chem 42: 2272-9 (1999) Article DOI: 10.1021/jm980586o BindingDB Entry DOI: 10.7270/Q29Z9421
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50054514 (2-Amino-6-methyl-5-(pyridin-4-ylsulfanyl)-3,7-dihy...) Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccncc1 Show InChI InChI=1S/C12H11N5OS/c1-6-9(19-7-2-4-14-5-3-7)8-10(15-6)16-12(13)17-11(8)18/h2-5H,1H3,(H4,13,15,16,17,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	340	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Compound was evaluated for the inhibition at a given concentration against recombinant human Thymidylate synthase				J Med Chem 42: 2272-9 (1999) Article DOI: 10.1021/jm980586o BindingDB Entry DOI: 10.7270/Q29Z9421
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50078074 (2-Amino-6-methyl-5-(pyridin-4-ylsulfanylmethyl)-3,...) Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1CSc1ccncc1 Show InChI InChI=1S/C13H13N5OS/c1-7-9(6-20-8-2-4-15-5-3-8)10-11(16-7)17-13(14)18-12(10)19/h2-5H,6H2,1H3,(H4,14,16,17,18,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Compound was evaluated for the inhibition at a given concentration against recombinant human Thymidylate synthase				J Med Chem 42: 2272-9 (1999) Article DOI: 10.1021/jm980586o BindingDB Entry DOI: 10.7270/Q29Z9421
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50078074 (2-Amino-6-methyl-5-(pyridin-4-ylsulfanylmethyl)-3,...) Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1CSc1ccncc1 Show InChI InChI=1S/C13H13N5OS/c1-7-9(6-20-8-2-4-15-5-3-8)10-11(16-7)17-13(14)18-12(10)19/h2-5H,6H2,1H3,(H4,14,16,17,18,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.60E+4	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Compound was evaluated for the inhibition at a given concentration against Lactobacillus casei Thymidylate synthase				J Med Chem 42: 2272-9 (1999) Article DOI: 10.1021/jm980586o BindingDB Entry DOI: 10.7270/Q29Z9421
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50078075 ((R)-2-{4-[(2-Amino-6-methyl-4-oxo-4,7-dihydro-3H-p...) Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1CN(CC#C)c1ccc(cc1)C(=O)N[C@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C23H24N6O6/c1-3-10-29(11-15-12(2)25-19-18(15)21(33)28-23(24)27-19)14-6-4-13(5-7-14)20(32)26-16(22(34)35)8-9-17(30)31/h1,4-7,16H,8-11H2,2H3,(H,26,32)(H,30,31)(H,34,35)(H4,24,25,27,28,33)/t16-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Compound was evaluated for the inhibition at a given concentration against Lactobacillus casei Thymidylate synthase				J Med Chem 42: 2272-9 (1999) Article DOI: 10.1021/jm980586o BindingDB Entry DOI: 10.7270/Q29Z9421
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50054514 (2-Amino-6-methyl-5-(pyridin-4-ylsulfanyl)-3,7-dihy...) Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccncc1 Show InChI InChI=1S/C12H11N5OS/c1-6-9(19-7-2-4-14-5-3-7)8-10(15-6)16-12(13)17-11(8)18/h2-5H,1H3,(H4,13,15,16,17,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Compound was evaluated for the inhibition at a given concentration against Lactobacillus casei Thymidylate synthase				J Med Chem 42: 2272-9 (1999) Article DOI: 10.1021/jm980586o BindingDB Entry DOI: 10.7270/Q29Z9421
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50078076 ((R)-2-{4-[(2-Amino-6-methyl-4-oxo-4,7-dihydro-3H-p...) Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1CNc1ccc(cc1)C(=O)N[C@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C20H22N6O6/c1-9-12(15-16(23-9)25-20(21)26-18(15)30)8-22-11-4-2-10(3-5-11)17(29)24-13(19(31)32)6-7-14(27)28/h2-5,13,22H,6-8H2,1H3,(H,24,29)(H,27,28)(H,31,32)(H4,21,23,25,26,30)/t13-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.80E+5	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Compound was evaluated for the inhibition at a given concentration against Lactobacillus casei TS				J Med Chem 42: 2272-9 (1999) Article DOI: 10.1021/jm980586o BindingDB Entry DOI: 10.7270/Q29Z9421
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50078076 ((R)-2-{4-[(2-Amino-6-methyl-4-oxo-4,7-dihydro-3H-p...) Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1CNc1ccc(cc1)C(=O)N[C@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C20H22N6O6/c1-9-12(15-16(23-9)25-20(21)26-18(15)30)8-22-11-4-2-10(3-5-11)17(29)24-13(19(31)32)6-7-14(27)28/h2-5,13,22H,6-8H2,1H3,(H,24,29)(H,27,28)(H,31,32)(H4,21,23,25,26,30)/t13-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.80E+5	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Compound was evaluated for the inhibition at a given concentration against recombinant human TS				J Med Chem 42: 2272-9 (1999) Article DOI: 10.1021/jm980586o BindingDB Entry DOI: 10.7270/Q29Z9421
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50078073 ((R)-2-(4-{[(2-Amino-6-methyl-4-oxo-4,7-dihydro-3H-...) Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1CNCc1ccc(cc1)C(=O)N[C@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C21H24N6O6/c1-10-13(16-17(24-10)26-21(22)27-19(16)31)9-23-8-11-2-4-12(5-3-11)18(30)25-14(20(32)33)6-7-15(28)29/h2-5,14,23H,6-9H2,1H3,(H,25,30)(H,28,29)(H,32,33)(H4,22,24,26,27,31)/t14-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.60E+5	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Compound was evaluated for the inhibition at a given concentration against Lactobacillus casei Thymidylate synthase				J Med Chem 42: 2272-9 (1999) Article DOI: 10.1021/jm980586o BindingDB Entry DOI: 10.7270/Q29Z9421
					More data for this Ligand-Target Pair