Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 50021713   

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
1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside deacetylase (Mycobacterium tuberculosis)	BDBM50227092 (5-(4-chlorophenyl)-N-((2R,3R,4R,5S,6R)-2-(cyclohex...) Show SMILES OC[C@@H]1O[C@@H](SC2CCCCC2)[C@@H](NC(=O)c2ccc(o2)-c2ccc(Cl)cc2)[C@H](O)[C@H]1O Show InChI InChI=1S/C23H28ClNO6S/c24-14-8-6-13(7-9-14)16-10-11-17(30-16)22(29)25-19-21(28)20(27)18(12-26)31-23(19)32-15-4-2-1-3-5-15/h6-11,15,18-21,23,26-28H,1-5,12H2,(H,25,29)/t18-,19-,20-,21-,23-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis MshB by fluorescence-detected HPLC assay				J Med Chem 50: 6326-36 (2007) Article DOI: 10.1021/jm070669h BindingDB Entry DOI: 10.7270/Q21J99H9
					More data for this Ligand-Target Pair
1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside deacetylase (Mycobacterium tuberculosis)	BDBM50227091 (CHEMBL239416 | N-((2R,3R,4R,5S,6R)-2-(cyclohexylth...) Show SMILES OC[C@@H]1O[C@@H](SC2CCCCC2)[C@@H](NC(=O)C2CCOC(=N2)c2cccc(F)c2)[C@H](O)[C@H]1O |w:16.16,c:21| Show InChI InChI=1S/C23H31FN2O6S/c24-14-6-4-5-13(11-14)22-25-16(9-10-31-22)21(30)26-18-20(29)19(28)17(12-27)32-23(18)33-15-7-2-1-3-8-15/h4-6,11,15-20,23,27-29H,1-3,7-10,12H2,(H,26,30)/t16?,17-,18-,19-,20-,23-/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	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis MshB by fluorescence-detected HPLC assay				J Med Chem 50: 6326-36 (2007) Article DOI: 10.1021/jm070669h BindingDB Entry DOI: 10.7270/Q21J99H9
					More data for this Ligand-Target Pair
1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside deacetylase (Mycobacterium tuberculosis)	BDBM50227094 (CHEMBL391010 | N-((2R,3R,4R,5S,6R)-2-(cyclohexylth...) Show SMILES OC[C@@H]1O[C@@H](SC2CCCCC2)[C@@H](NC(=O)C2COC(=N2)c2cccc(F)c2)[C@H](O)[C@H]1O |w:16.16,c:20| Show InChI InChI=1S/C22H29FN2O6S/c23-13-6-4-5-12(9-13)21-24-15(11-30-21)20(29)25-17-19(28)18(27)16(10-26)31-22(17)32-14-7-2-1-3-8-14/h4-6,9,14-19,22,26-28H,1-3,7-8,10-11H2,(H,25,29)/t15?,16-,17-,18-,19-,22-/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	2.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis MshB by fluorescence-detected HPLC assay				J Med Chem 50: 6326-36 (2007) Article DOI: 10.1021/jm070669h BindingDB Entry DOI: 10.7270/Q21J99H9
					More data for this Ligand-Target Pair
Mycothiol S-conjugate amidase (Mycobacterium tuberculosis)	BDBM50227092 (5-(4-chlorophenyl)-N-((2R,3R,4R,5S,6R)-2-(cyclohex...) Show SMILES OC[C@@H]1O[C@@H](SC2CCCCC2)[C@@H](NC(=O)c2ccc(o2)-c2ccc(Cl)cc2)[C@H](O)[C@H]1O Show InChI InChI=1S/C23H28ClNO6S/c24-14-8-6-13(7-9-14)16-10-11-17(30-16)22(29)25-19-21(28)20(27)18(12-26)31-23(19)32-15-4-2-1-3-5-15/h6-11,15,18-21,23,26-28H,1-5,12H2,(H,25,29)/t18-,19-,20-,21-,23-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis MCA by fluorescence-detected HPLC assay				J Med Chem 50: 6326-36 (2007) Article DOI: 10.1021/jm070669h BindingDB Entry DOI: 10.7270/Q21J99H9
					More data for this Ligand-Target Pair
Mycothiol S-conjugate amidase (Mycobacterium tuberculosis)	BDBM50227096 ((E)-N-((2R,3R,4R,5S,6R)-2-(cyclohexylthio)-4,5-dih...) Show SMILES OC[C@@H]1O[C@@H](SC2CCCCC2)[C@@H](NS(=O)(=O)\C=C\CCc2ccccc2)[C@H](O)[C@H]1O Show InChI InChI=1S/C22H33NO6S2/c24-15-18-20(25)21(26)19(22(29-18)30-17-12-5-2-6-13-17)23-31(27,28)14-8-7-11-16-9-3-1-4-10-16/h1,3-4,8-10,14,17-26H,2,5-7,11-13,15H2/b14-8+/t18-,19-,20-,21-,22-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis MCA by fluorescence-detected HPLC assay				J Med Chem 50: 6326-36 (2007) Article DOI: 10.1021/jm070669h BindingDB Entry DOI: 10.7270/Q21J99H9
					More data for this Ligand-Target Pair
1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside deacetylase (Mycobacterium tuberculosis)	BDBM50227093 (CHEMBL238782 | N-((2R,3R,4R,5S,6R)-2-(cyclohexylth...) Show SMILES OC[C@@H]1O[C@@H](SC2CCCCC2)[C@@H](NS(=O)(=O)CCCCc2ccccc2)[C@H](O)[C@H]1O Show InChI InChI=1S/C22H35NO6S2/c24-15-18-20(25)21(26)19(22(29-18)30-17-12-5-2-6-13-17)23-31(27,28)14-8-7-11-16-9-3-1-4-10-16/h1,3-4,9-10,17-26H,2,5-8,11-15H2/t18-,19-,20-,21-,22-/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	1.01E+5	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis MshB by fluorescence-detected HPLC assay				J Med Chem 50: 6326-36 (2007) Article DOI: 10.1021/jm070669h BindingDB Entry DOI: 10.7270/Q21J99H9
					More data for this Ligand-Target Pair
1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside deacetylase (Mycobacterium tuberculosis)	BDBM50227096 ((E)-N-((2R,3R,4R,5S,6R)-2-(cyclohexylthio)-4,5-dih...) Show SMILES OC[C@@H]1O[C@@H](SC2CCCCC2)[C@@H](NS(=O)(=O)\C=C\CCc2ccccc2)[C@H](O)[C@H]1O Show InChI InChI=1S/C22H33NO6S2/c24-15-18-20(25)21(26)19(22(29-18)30-17-12-5-2-6-13-17)23-31(27,28)14-8-7-11-16-9-3-1-4-10-16/h1,3-4,8-10,14,17-26H,2,5-7,11-13,15H2/b14-8+/t18-,19-,20-,21-,22-/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	1.05E+5	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis MshB by fluorescence-detected HPLC assay				J Med Chem 50: 6326-36 (2007) Article DOI: 10.1021/jm070669h BindingDB Entry DOI: 10.7270/Q21J99H9
					More data for this Ligand-Target Pair
Mycothiol S-conjugate amidase (Mycobacterium tuberculosis)	BDBM50227093 (CHEMBL238782 | N-((2R,3R,4R,5S,6R)-2-(cyclohexylth...) Show SMILES OC[C@@H]1O[C@@H](SC2CCCCC2)[C@@H](NS(=O)(=O)CCCCc2ccccc2)[C@H](O)[C@H]1O Show InChI InChI=1S/C22H35NO6S2/c24-15-18-20(25)21(26)19(22(29-18)30-17-12-5-2-6-13-17)23-31(27,28)14-8-7-11-16-9-3-1-4-10-16/h1,3-4,9-10,17-26H,2,5-8,11-15H2/t18-,19-,20-,21-,22-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20E+5	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis MCA by fluorescence-detected HPLC assay				J Med Chem 50: 6326-36 (2007) Article DOI: 10.1021/jm070669h BindingDB Entry DOI: 10.7270/Q21J99H9
					More data for this Ligand-Target Pair
Mycothiol S-conjugate amidase (Mycobacterium tuberculosis)	BDBM50227095 (CHEMBL238991 | tert-butyl 1-((2R,3R,4R,5S,6R)-2-(c...) Show SMILES CC(C)(C)C(=O)ON[C@@H](CCc1ccccc1)C(=O)N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1SC1CCCCC1 Show InChI InChI=1S/C27H42N2O7S/c1-27(2,3)26(34)36-29-19(15-14-17-10-6-4-7-11-17)24(33)28-21-23(32)22(31)20(16-30)35-25(21)37-18-12-8-5-9-13-18/h4,6-7,10-11,18-23,25,29-32H,5,8-9,12-16H2,1-3H3,(H,28,33)/t19-,20-,21-,22-,23-,25-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.45E+5	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis MCA by fluorescence-detected HPLC assay				J Med Chem 50: 6326-36 (2007) Article DOI: 10.1021/jm070669h BindingDB Entry DOI: 10.7270/Q21J99H9
					More data for this Ligand-Target Pair
Mycothiol S-conjugate amidase (Mycobacterium tuberculosis)	BDBM50227094 (CHEMBL391010 | N-((2R,3R,4R,5S,6R)-2-(cyclohexylth...) Show SMILES OC[C@@H]1O[C@@H](SC2CCCCC2)[C@@H](NC(=O)C2COC(=N2)c2cccc(F)c2)[C@H](O)[C@H]1O |w:16.16,c:20| Show InChI InChI=1S/C22H29FN2O6S/c23-13-6-4-5-12(9-13)21-24-15(11-30-21)20(29)25-17-19(28)18(27)16(10-26)31-22(17)32-14-7-2-1-3-8-14/h4-6,9,14-19,22,26-28H,1-3,7-8,10-11H2,(H,25,29)/t15?,16-,17-,18-,19-,22-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis MCA by fluorescence-detected HPLC assay				J Med Chem 50: 6326-36 (2007) Article DOI: 10.1021/jm070669h BindingDB Entry DOI: 10.7270/Q21J99H9
					More data for this Ligand-Target Pair
1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside deacetylase (Mycobacterium tuberculosis)	BDBM50227095 (CHEMBL238991 | tert-butyl 1-((2R,3R,4R,5S,6R)-2-(c...) Show SMILES CC(C)(C)C(=O)ON[C@@H](CCc1ccccc1)C(=O)N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1SC1CCCCC1 Show InChI InChI=1S/C27H42N2O7S/c1-27(2,3)26(34)36-29-19(15-14-17-10-6-4-7-11-17)24(33)28-21-23(32)22(31)20(16-30)35-25(21)37-18-12-8-5-9-13-18/h4,6-7,10-11,18-23,25,29-32H,5,8-9,12-16H2,1-3H3,(H,28,33)/t19-,20-,21-,22-,23-,25-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis MshB by fluorescence-detected HPLC assay				J Med Chem 50: 6326-36 (2007) Article DOI: 10.1021/jm070669h BindingDB Entry DOI: 10.7270/Q21J99H9
					More data for this Ligand-Target Pair
Mycothiol S-conjugate amidase (Mycobacterium tuberculosis)	BDBM50227091 (CHEMBL239416 | N-((2R,3R,4R,5S,6R)-2-(cyclohexylth...) Show SMILES OC[C@@H]1O[C@@H](SC2CCCCC2)[C@@H](NC(=O)C2CCOC(=N2)c2cccc(F)c2)[C@H](O)[C@H]1O |w:16.16,c:21| Show InChI InChI=1S/C23H31FN2O6S/c24-14-6-4-5-13(11-14)22-25-16(9-10-31-22)21(30)26-18-20(29)19(28)17(12-27)32-23(18)33-15-7-2-1-3-8-15/h4-6,11,15-20,23,27-29H,1-3,7-10,12H2,(H,26,30)/t16?,17-,18-,19-,20-,23-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis MCA by fluorescence-detected HPLC assay				J Med Chem 50: 6326-36 (2007) Article DOI: 10.1021/jm070669h BindingDB Entry DOI: 10.7270/Q21J99H9
					More data for this Ligand-Target Pair