Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50161778'   

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))	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 NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	1.5	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 human thymidylate synthase				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 (Escherichia coli)	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 Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	15	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 Escherichia coli				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	n/a	n/a	1.35E+4	n/a	n/a	n/a	n/a	7.4	20
Northwestern University					Assay Description The enzyme assay were performed spectrophotometrically by following the absorbance at 340nm using a hewlett Packard 8453 UV spectrophotometer equippe...				Chem Biol 6: 319-31 (1999) Article DOI: 10.1016/S1074-5521(99)80077-5 BindingDB Entry DOI: 10.7270/Q2S180VB
					More data for this Ligand-Target Pair