Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with all data for entry = 50042326   

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 kinase (Mycobacterium tuberculosis)	BDBM50359625 (CHEMBL1928435) Show SMILES Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccc(Cl)c(c3)C(F)(F)F)O2)c(=O)[nH]c1=S |r| Show InChI InChI=1S/C18H18ClF3N4O3S2/c1-8-7-26(17(28)25-15(8)30)14-5-12(27)13(29-14)6-23-16(31)24-9-2-3-11(19)10(4-9)18(20,21)22/h2-4,7,12-14,27H,5-6H2,1H3,(H2,23,24,31)(H,25,28,30)/t12-,13+,14-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	170	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Ghent University Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis thymidine monophosphate kinase by enzyme-coupling based spectrophotometric assay				Bioorg Med Chem 21: 257-68 (2012) Article DOI: 10.1016/j.bmc.2012.10.018 BindingDB Entry DOI: 10.7270/Q2GB25BQ
					More data for this Ligand-Target Pair
Thymidylate kinase (Mycobacterium tuberculosis)	BDBM50156570 (1-[3-aminomethyl-3-deoxy-2-O-,6-N-(thiocarbonyl)-b...) Show SMILES Cc1cn([C@@H]2O[C@H](CO)[C@H]3CNC(=S)O[C@@H]23)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C12H15N3O5S/c1-5-3-15(11(18)14-9(5)17)10-8-6(7(4-16)19-10)2-13-12(21)20-8/h3,6-8,10,16H,2,4H2,1H3,(H,13,21)(H,14,17,18)/t6-,7-,8-,10-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Ghent University Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis thymidine monophosphate kinase by enzyme-coupling based spectrophotometric assay				Bioorg Med Chem 21: 257-68 (2012) Article DOI: 10.1016/j.bmc.2012.10.018 BindingDB Entry DOI: 10.7270/Q2GB25BQ
					More data for this Ligand-Target Pair
Thymidylate kinase (Mycobacterium tuberculosis)	BDBM50424079 (CHEMBL2314750) Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CCC#N)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C12H15N3O4/c1-7-6-15(12(18)14-11(7)17)10-5-8(16)9(19-10)3-2-4-13/h6,8-10,16H,2-3,5H2,1H3,(H,14,17,18)/t8-,9+,10+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.80E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Ghent University Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis thymidine monophosphate kinase by enzyme-coupling based spectrophotometric assay				Bioorg Med Chem 21: 257-68 (2012) Article DOI: 10.1016/j.bmc.2012.10.018 BindingDB Entry DOI: 10.7270/Q2GB25BQ
					More data for this Ligand-Target Pair
Thymidylate kinase (Mycobacterium tuberculosis)	BDBM50424078 (CHEMBL2314751) Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CCc3nnn[nH]3)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C12H16N6O4/c1-6-5-18(12(21)13-11(6)20)10-4-7(19)8(22-10)2-3-9-14-16-17-15-9/h5,7-8,10,19H,2-4H2,1H3,(H,13,20,21)(H,14,15,16,17)/t7-,8+,10+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Ghent University Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis thymidine monophosphate kinase by enzyme-coupling based spectrophotometric assay				Bioorg Med Chem 21: 257-68 (2012) Article DOI: 10.1016/j.bmc.2012.10.018 BindingDB Entry DOI: 10.7270/Q2GB25BQ
					More data for this Ligand-Target Pair
Thymidylate kinase (Mycobacterium tuberculosis)	BDBM50132286 ((R)-5-Hydroxymethyl-1-((4S,5R)-4-hydroxy-5-methylp...) Show SMILES OCc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)c(=O)[nH]c1=O Show InChI InChI=1S/C10H15N2O9P/c13-3-5-2-12(10(16)11-9(5)15)8-1-6(14)7(21-8)4-20-22(17,18)19/h2,6-8,13-14H,1,3-4H2,(H,11,15,16)(H2,17,18,19)/p-2/t6-,7+,8+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	1.10E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Ghent University Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis thymidine monophosphate kinase by HPLC analysis				Bioorg Med Chem 21: 257-68 (2012) Article DOI: 10.1016/j.bmc.2012.10.018 BindingDB Entry DOI: 10.7270/Q2GB25BQ
					More data for this Ligand-Target Pair				3D Structure (docked)
Thymidylate kinase (Mycobacterium tuberculosis)	BDBM50424080 (CHEMBL2314749) Show SMILES CNS(=O)(=O)CC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C12H19N3O6S/c1-7-6-15(12(18)14-11(7)17)10-5-8(16)9(21-10)3-4-22(19,20)13-2/h6,8-10,13,16H,3-5H2,1-2H3,(H,14,17,18)/t8-,9+,10+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.40E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Ghent University Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis thymidine monophosphate kinase by enzyme-coupling based spectrophotometric assay				Bioorg Med Chem 21: 257-68 (2012) Article DOI: 10.1016/j.bmc.2012.10.018 BindingDB Entry DOI: 10.7270/Q2GB25BQ
					More data for this Ligand-Target Pair
Thymidylate kinase (Mycobacterium tuberculosis)	BDBM50424081 (CHEMBL2314748) Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CCS(C)(=O)=O)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C12H18N2O6S/c1-7-6-14(12(17)13-11(7)16)10-5-8(15)9(20-10)3-4-21(2,18)19/h6,8-10,15H,3-5H2,1-2H3,(H,13,16,17)/t8-,9+,10+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.40E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Ghent University Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis thymidine monophosphate kinase by enzyme-coupling based spectrophotometric assay				Bioorg Med Chem 21: 257-68 (2012) Article DOI: 10.1016/j.bmc.2012.10.018 BindingDB Entry DOI: 10.7270/Q2GB25BQ
					More data for this Ligand-Target Pair