Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for assayid = 3 entry = 50039688   

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
1,4-dihydroxy-2-naphthoyl-CoA synthase (Mycobacterium tuberculosis)	BDBM50382341 (CHEMBL2024257) Show SMILES C[C@H](NC(CC(=O)c1ccccc1C(F)(F)F)C(O)=O)c1ccccc1 |r| Show InChI InChI=1S/C19H18F3NO3/c1-12(13-7-3-2-4-8-13)23-16(18(25)26)11-17(24)14-9-5-6-10-15(14)19(20,21)22/h2-10,12,16,23H,11H2,1H3,(H,25,26)/t12-,16?/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as formation of DHNA-CoA from OSB-CoA by enzyme coupl...				ACS Med Chem Lett 2: 818-823 (2011) Article DOI: 10.1021/ml200141e BindingDB Entry DOI: 10.7270/Q2B56KRM
					More data for this Ligand-Target Pair
1,4-dihydroxy-2-naphthoyl-CoA synthase (Mycobacterium tuberculosis)	BDBM50382342 (CHEMBL2024256) Show SMILES C[C@H](NC(CC(=O)c1ccccc1Cl)C(O)=O)c1ccccc1 |r| Show InChI InChI=1S/C18H18ClNO3/c1-12(13-7-3-2-4-8-13)20-16(18(22)23)11-17(21)14-9-5-6-10-15(14)19/h2-10,12,16,20H,11H2,1H3,(H,22,23)/t12-,16?/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as formation of DHNA-CoA from OSB-CoA by enzyme coupl...				ACS Med Chem Lett 2: 818-823 (2011) Article DOI: 10.1021/ml200141e BindingDB Entry DOI: 10.7270/Q2B56KRM
					More data for this Ligand-Target Pair
1,4-dihydroxy-2-naphthoyl-CoA synthase (Mycobacterium tuberculosis)	BDBM50382343 (CHEMBL2024255) Show SMILES C[C@H](NC(CC(=O)c1ccc(Cl)cc1)C(O)=O)c1ccccc1 |r| Show InChI InChI=1S/C18H18ClNO3/c1-12(13-5-3-2-4-6-13)20-16(18(22)23)11-17(21)14-7-9-15(19)10-8-14/h2-10,12,16,20H,11H2,1H3,(H,22,23)/t12-,16?/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.17E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as formation of DHNA-CoA from OSB-CoA by enzyme coupl...				ACS Med Chem Lett 2: 818-823 (2011) Article DOI: 10.1021/ml200141e BindingDB Entry DOI: 10.7270/Q2B56KRM
					More data for this Ligand-Target Pair
1,4-dihydroxy-2-naphthoyl-CoA synthase (Mycobacterium tuberculosis)	BDBM50382344 (CHEMBL2024254) Show SMILES C[C@H](NC(CC(=O)c1ccc(F)cc1)C(O)=O)c1ccccc1 |r| Show InChI InChI=1S/C18H18FNO3/c1-12(13-5-3-2-4-6-13)20-16(18(22)23)11-17(21)14-7-9-15(19)10-8-14/h2-10,12,16,20H,11H2,1H3,(H,22,23)/t12-,16?/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.44E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as formation of DHNA-CoA from OSB-CoA by enzyme coupl...				ACS Med Chem Lett 2: 818-823 (2011) Article DOI: 10.1021/ml200141e BindingDB Entry DOI: 10.7270/Q2B56KRM
					More data for this Ligand-Target Pair
1,4-dihydroxy-2-naphthoyl-CoA synthase (Mycobacterium tuberculosis)	BDBM50382354 (CHEMBL2024253) Show SMILES C[C@H](NC(CC(=O)c1ccccc1)C(O)=O)c1ccccc1 |r| Show InChI InChI=1S/C18H19NO3/c1-13(14-8-4-2-5-9-14)19-16(18(21)22)12-17(20)15-10-6-3-7-11-15/h2-11,13,16,19H,12H2,1H3,(H,21,22)/t13-,16?/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.27E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as formation of DHNA-CoA from OSB-CoA by enzyme coupl...				ACS Med Chem Lett 2: 818-823 (2011) Article DOI: 10.1021/ml200141e BindingDB Entry DOI: 10.7270/Q2B56KRM
					More data for this Ligand-Target Pair
1,4-dihydroxy-2-naphthoyl-CoA synthase (Mycobacterium tuberculosis)	BDBM50382340 (CHEMBL2024258) Show SMILES COc1ccccc1C(=O)CC(N[C@@H](C)c1ccccc1)C(O)=O |r| Show InChI InChI=1S/C19H21NO4/c1-13(14-8-4-3-5-9-14)20-16(19(22)23)12-17(21)15-10-6-7-11-18(15)24-2/h3-11,13,16,20H,12H2,1-2H3,(H,22,23)/t13-,16?/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.20E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as formation of DHNA-CoA from OSB-CoA by enzyme coupl...				ACS Med Chem Lett 2: 818-823 (2011) Article DOI: 10.1021/ml200141e BindingDB Entry DOI: 10.7270/Q2B56KRM
					More data for this Ligand-Target Pair