Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50054512'   

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))	BDBM50054512 (2-Amino-5-(4-chloro-phenylsulfanyl)-6-methyl-3,7-d...) Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(Cl)cc1 Show InChI InChI=1S/C13H11ClN4OS/c1-6-10(20-8-4-2-7(14)3-5-8)9-11(16-6)17-13(15)18-12(9)19/h2-5H,1H3,(H4,15,16,17,18,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.00E+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 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))	BDBM50054512 (2-Amino-5-(4-chloro-phenylsulfanyl)-6-methyl-3,7-d...) Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(Cl)cc1 Show InChI InChI=1S/C13H11ClN4OS/c1-6-10(20-8-4-2-7(14)3-5-8)9-11(16-6)17-13(15)18-12(9)19/h2-5H,1H3,(H4,15,16,17,18,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.60E+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))	BDBM50054512 (2-Amino-5-(4-chloro-phenylsulfanyl)-6-methyl-3,7-d...) Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(Cl)cc1 Show InChI InChI=1S/C13H11ClN4OS/c1-6-10(20-8-4-2-7(14)3-5-8)9-11(16-6)17-13(15)18-12(9)19/h2-5H,1H3,(H4,15,16,17,18,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.30E+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))	BDBM50054512 (2-Amino-5-(4-chloro-phenylsulfanyl)-6-methyl-3,7-d...) Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(Cl)cc1 Show InChI InChI=1S/C13H11ClN4OS/c1-6-10(20-8-4-2-7(14)3-5-8)9-11(16-6)17-13(15)18-12(9)19/h2-5H,1H3,(H4,15,16,17,18,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	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 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 (Homo sapiens (Human))	BDBM50054512 (2-Amino-5-(4-chloro-phenylsulfanyl)-6-methyl-3,7-d...) Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(Cl)cc1 Show InChI InChI=1S/C13H11ClN4OS/c1-6-10(20-8-4-2-7(14)3-5-8)9-11(16-6)17-13(15)18-12(9)19/h2-5H,1H3,(H4,15,16,17,18,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.00E+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 (Homo sapiens (Human))	BDBM50054512 (2-Amino-5-(4-chloro-phenylsulfanyl)-6-methyl-3,7-d...) Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(Cl)cc1 Show InChI InChI=1S/C13H11ClN4OS/c1-6-10(20-8-4-2-7(14)3-5-8)9-11(16-6)17-13(15)18-12(9)19/h2-5H,1H3,(H4,15,16,17,18,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.00E+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 (pc)				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