Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM18807'   

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))	BDBM18807 (2-amino-6-methyl-5-[(4-nitrophenyl)sulfanyl]-3H,4H...) Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(cc1)[N+]([O-])=O Show InChI InChI=1S/C13H11N5O3S/c1-6-10(9-11(15-6)16-13(14)17-12(9)19)22-8-4-2-7(3-5-8)18(20)21/h2-5H,1H3,(H4,14,15,16,17,19)	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	130	n/a	n/a	n/a	n/a	7.4	30
Duquesne University					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 51: 68-76 (2008) Article DOI: 10.1021/jm701052u BindingDB Entry DOI: 10.7270/Q2057D6N
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM18807 (2-amino-6-methyl-5-[(4-nitrophenyl)sulfanyl]-3H,4H...) Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(cc1)[N+]([O-])=O Show InChI InChI=1S/C13H11N5O3S/c1-6-10(9-11(15-6)16-13(14)17-12(9)19)22-8-4-2-7(3-5-8)18(20)21/h2-5H,1H3,(H4,14,15,16,17,19)	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	150	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration against human thymidylate synthase				Bioorg Med Chem Lett 15: 2225-30 (2005) Article DOI: 10.1016/j.bmcl.2005.03.029 BindingDB Entry DOI: 10.7270/Q2ZW1MQH
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM18807 (2-amino-6-methyl-5-[(4-nitrophenyl)sulfanyl]-3H,4H...) Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(cc1)[N+]([O-])=O Show InChI InChI=1S/C13H11N5O3S/c1-6-10(9-11(15-6)16-13(14)17-12(9)19)22-8-4-2-7(3-5-8)18(20)21/h2-5H,1H3,(H4,14,15,16,17,19)	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	150	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description The inhibitory concentration of compound was evaluated on Human Thymidylate synthase				J Med Chem 39: 4563-8 (1996) Article DOI: 10.1021/jm960097t BindingDB Entry DOI: 10.7270/Q27W6CVS
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM18807 (2-amino-6-methyl-5-[(4-nitrophenyl)sulfanyl]-3H,4H...) Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(cc1)[N+]([O-])=O Show InChI InChI=1S/C13H11N5O3S/c1-6-10(9-11(15-6)16-13(14)17-12(9)19)22-8-4-2-7(3-5-8)18(20)21/h2-5H,1H3,(H4,14,15,16,17,19)	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	150	n/a	n/a	n/a	n/a	7.4	30
Duquesne University					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: 1055-65 (2006) Article DOI: 10.1021/jm058276a BindingDB Entry DOI: 10.7270/Q2833Q90
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM18807 (2-amino-6-methyl-5-[(4-nitrophenyl)sulfanyl]-3H,4H...) Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(cc1)[N+]([O-])=O Show InChI InChI=1S/C13H11N5O3S/c1-6-10(9-11(15-6)16-13(14)17-12(9)19)22-8-4-2-7(3-5-8)18(20)21/h2-5H,1H3,(H4,14,15,16,17,19)	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	150	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of human thymidylate synthase				J Med Chem 51: 5789-97 (2008) Article DOI: 10.1021/jm8006933 BindingDB Entry DOI: 10.7270/Q2FF3T7B
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM18807 (2-amino-6-methyl-5-[(4-nitrophenyl)sulfanyl]-3H,4H...) Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(cc1)[N+]([O-])=O Show InChI InChI=1S/C13H11N5O3S/c1-6-10(9-11(15-6)16-13(14)17-12(9)19)22-8-4-2-7(3-5-8)18(20)21/h2-5H,1H3,(H4,14,15,16,17,19)	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	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description The inhibitory concentration of compound was evaluated on Pneumocystis carini Thymidylate synthase				J Med Chem 39: 4563-8 (1996) Article DOI: 10.1021/jm960097t BindingDB Entry DOI: 10.7270/Q27W6CVS
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM18807 (2-amino-6-methyl-5-[(4-nitrophenyl)sulfanyl]-3H,4H...) Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(cc1)[N+]([O-])=O Show InChI InChI=1S/C13H11N5O3S/c1-6-10(9-11(15-6)16-13(14)17-12(9)19)22-8-4-2-7(3-5-8)18(20)21/h2-5H,1H3,(H4,14,15,16,17,19)	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	5.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description The inhibitory concentration of compound was evaluated on Lactobacillus casei Thymidylate synthase				J Med Chem 39: 4563-8 (1996) Article DOI: 10.1021/jm960097t BindingDB Entry DOI: 10.7270/Q27W6CVS
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM18807 (2-amino-6-methyl-5-[(4-nitrophenyl)sulfanyl]-3H,4H...) Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(cc1)[N+]([O-])=O Show InChI InChI=1S/C13H11N5O3S/c1-6-10(9-11(15-6)16-13(14)17-12(9)19)22-8-4-2-7(3-5-8)18(20)21/h2-5H,1H3,(H4,14,15,16,17,19)	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	1.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description The inhibitory concentration of compound was evaluated on Escherichia coli Thymidylate synthase				J Med Chem 39: 4563-8 (1996) Article DOI: 10.1021/jm960097t BindingDB Entry DOI: 10.7270/Q27W6CVS
					More data for this Ligand-Target Pair
Thymidylate synthase (Escherichia coli)	BDBM18807 (2-amino-6-methyl-5-[(4-nitrophenyl)sulfanyl]-3H,4H...) Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(cc1)[N+]([O-])=O Show InChI InChI=1S/C13H11N5O3S/c1-6-10(9-11(15-6)16-13(14)17-12(9)19)22-8-4-2-7(3-5-8)18(20)21/h2-5H,1H3,(H4,14,15,16,17,19)	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli thymidylate synthase				J Med Chem 51: 5789-97 (2008) Article DOI: 10.1021/jm8006933 BindingDB Entry DOI: 10.7270/Q2FF3T7B
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM18807 (2-amino-6-methyl-5-[(4-nitrophenyl)sulfanyl]-3H,4H...) Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(cc1)[N+]([O-])=O Show InChI InChI=1S/C13H11N5O3S/c1-6-10(9-11(15-6)16-13(14)17-12(9)19)22-8-4-2-7(3-5-8)18(20)21/h2-5H,1H3,(H4,14,15,16,17,19)	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	>1.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description The inhibitory concentration of compound against Dihydrofolate reductases on Pneumocystis carini				J Med Chem 39: 4563-8 (1996) Article DOI: 10.1021/jm960097t BindingDB Entry DOI: 10.7270/Q27W6CVS
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM18807 (2-amino-6-methyl-5-[(4-nitrophenyl)sulfanyl]-3H,4H...) Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(cc1)[N+]([O-])=O Show InChI InChI=1S/C13H11N5O3S/c1-6-10(9-11(15-6)16-13(14)17-12(9)19)22-8-4-2-7(3-5-8)18(20)21/h2-5H,1H3,(H4,14,15,16,17,19)	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	1.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description The inhibitory concentration of compound was evaluated on Streptococcus faecium Thymidylate synthase				J Med Chem 39: 4563-8 (1996) Article DOI: 10.1021/jm960097t BindingDB Entry DOI: 10.7270/Q27W6CVS
					More data for this Ligand-Target Pair
Thymidylate synthase (Escherichia coli)	BDBM18807 (2-amino-6-methyl-5-[(4-nitrophenyl)sulfanyl]-3H,4H...) Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(cc1)[N+]([O-])=O Show InChI InChI=1S/C13H11N5O3S/c1-6-10(9-11(15-6)16-13(14)17-12(9)19)22-8-4-2-7(3-5-8)18(20)21/h2-5H,1H3,(H4,14,15,16,17,19)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.50E+4	n/a	n/a	n/a	n/a	7.4	30
Duquesne University					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 51: 68-76 (2008) Article DOI: 10.1021/jm701052u BindingDB Entry DOI: 10.7270/Q2057D6N
					More data for this Ligand-Target Pair