Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with all data for entry = 50012299   

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
Mycothiol S-conjugate amidase (Mycobacterium tuberculosis)	BDBM50117084 ((5R,10S)-7,9-Dibromo-10-hydroxy-8-methoxy-1-oxa-2-...) Show SMILES COC1=C(Br)[C@@H](O)[C@@]2(CC(=NO2)C(=O)NCCc2[nH]c(N)nc2-c2cc(O)c3ncc(O)c(O)c3c2O)C=C1Br |c:2,9,41| Show InChI InChI=1S/C24H22Br2N6O8/c1-39-20-9(25)5-24(21(37)15(20)26)6-11(32-40-24)22(38)28-3-2-10-16(31-23(27)30-10)8-4-12(33)17-14(18(8)35)19(36)13(34)7-29-17/h4-5,7,21,33-35,37H,2-3,6H2,1H3,(H,28,38)(H,29,36)(H3,27,30,31)/t21-,24+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	2.00E+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 Mycothiol -S-conjugate amidase (MCA) from mycobacterium tuberculosis				Bioorg Med Chem Lett 12: 2487-90 (2002) BindingDB Entry DOI: 10.7270/Q2XD111C
					More data for this Ligand-Target Pair
Mycothiol S-conjugate amidase (Mycobacterium tuberculosis)	BDBM50117077 (3-[4-(3-Amino-propoxy)-3,5-dibromo-phenyl]-N-(4-ca...) Show SMILES NCCCOc1c(Br)cc(CC(N=O)C(=O)NCCCCC(N)=N)cc1Br Show InChI InChI=1S/C17H25Br2N5O3/c18-12-8-11(9-13(19)16(12)27-7-3-5-20)10-14(24-26)17(25)23-6-2-1-4-15(21)22/h8-9,14H,1-7,10,20H2,(H3,21,22)(H,23,25)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	2.80E+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 Mycothiol -S-conjugate amidase (MCA) from mycobacterium tuberculosis				Bioorg Med Chem Lett 12: 2487-90 (2002) BindingDB Entry DOI: 10.7270/Q2XD111C
					More data for this Ligand-Target Pair
Mycothiol S-conjugate amidase (Mycobacterium tuberculosis)	BDBM50117090 ((E,E)-Psammaplin A | 3-(3-Bromo-4-hydroxy-phenyl)-...) Show SMILES Oc1ccc(CC(N=O)C(=O)NCCSSCCNC(=O)C(Cc2ccc(O)c(Br)c2)N=O)cc1Br Show InChI InChI=1S/C22H24Br2N4O6S2/c23-15-9-13(1-3-19(15)29)11-17(27-33)21(31)25-5-7-35-36-8-6-26-22(32)18(28-34)12-14-2-4-20(30)16(24)10-14/h1-4,9-10,17-18,29-30H,5-8,11-12H2,(H,25,31)(H,26,32)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	2.80E+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 Mycothiol -S-conjugate amidase (MCA) from mycobacterium tuberculosis				Bioorg Med Chem Lett 12: 2487-90 (2002) BindingDB Entry DOI: 10.7270/Q2XD111C
					More data for this Ligand-Target Pair
Mycothiol S-conjugate amidase (Mycobacterium tuberculosis)	BDBM50117088 (8,10-Dibromo-4-hydroxy-9-methoxy-1,6-dioxa-2-aza-s...) Show SMILES COC1=C(Br)C[C@@]2(ON=C([C@@H]2O)C(=O)NCCOc2c(Br)cc(CCN)cc2Br)OC=C1Br |c:2,8,32| Show InChI InChI=1S/C20H21Br4N3O6/c1-30-16-13(23)8-20(32-9-14(16)24)18(28)15(27-33-20)19(29)26-4-5-31-17-11(21)6-10(2-3-25)7-12(17)22/h6-7,9,18,28H,2-5,8,25H2,1H3,(H,26,29)/t18-,20-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.00E+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 Mycothiol -S-conjugate amidase (MCA) from mycobacterium tuberculosis				Bioorg Med Chem Lett 12: 2487-90 (2002) BindingDB Entry DOI: 10.7270/Q2XD111C
					More data for this Ligand-Target Pair
Mycothiol S-conjugate amidase (Mycobacterium tuberculosis)	BDBM50117086 (8,10-Dibromo-4-hydroxy-9-methoxy-1,6-dioxa-2-aza-s...) Show SMILES COC1=C(Br)C[C@@]2(ON=C([C@@H]2O)C(=O)NCCOc2c(Br)cc(cc2Br)C(O)CN)OC=C1Br |c:2,8,33| Show InChI InChI=1S/C20H21Br4N3O7/c1-31-16-12(23)6-20(33-8-13(16)24)18(29)15(27-34-20)19(30)26-2-3-32-17-10(21)4-9(5-11(17)22)14(28)7-25/h4-5,8,14,18,28-29H,2-3,6-7,25H2,1H3,(H,26,30)/t14?,18-,20-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.60E+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 Mycothiol -S-conjugate amidase (MCA) from mycobacterium tuberculosis				Bioorg Med Chem Lett 12: 2487-90 (2002) BindingDB Entry DOI: 10.7270/Q2XD111C
					More data for this Ligand-Target Pair
Mycothiol S-conjugate amidase (Mycobacterium tuberculosis)	BDBM50117078 (CHEMBL197081 | CHEMBL312123 | N-[2-(4-Amino-phenyl...) Show SMILES Nc1ccc(SSCCNC(=O)C(Cc2ccc(O)c(Cl)c2)N=O)cc1 Show InChI InChI=1S/C17H18ClN3O3S2/c18-14-9-11(1-6-16(14)22)10-15(21-24)17(23)20-7-8-25-26-13-4-2-12(19)3-5-13/h1-6,9,15,22H,7-8,10,19H2,(H,20,23)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.50E+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 Mycothiol -S-conjugate amidase (MCA) from mycobacterium tuberculosis				Bioorg Med Chem Lett 12: 2487-90 (2002) BindingDB Entry DOI: 10.7270/Q2XD111C
					More data for this Ligand-Target Pair
Mycothiol S-conjugate amidase (Mycobacterium tuberculosis)	BDBM50117089 (CHEMBL204484 | CHEMBL83995 | N-[2-(2-Amino-3H-imid...) Show SMILES NCCCOc1c(Br)cc(CC(N=O)C(=O)NCCc2cnc(N)[nH]2)cc1Br Show InChI InChI=1S/C17H22Br2N6O3/c18-12-6-10(7-13(19)15(12)28-5-1-3-20)8-14(25-27)16(26)22-4-2-11-9-23-17(21)24-11/h6-7,9,14H,1-5,8,20H2,(H,22,26)(H3,21,23,24)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.60E+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 Mycothiol -S-conjugate amidase (MCA) from mycobacterium tuberculosis				Bioorg Med Chem Lett 12: 2487-90 (2002) BindingDB Entry DOI: 10.7270/Q2XD111C
					More data for this Ligand-Target Pair
Mycothiol S-conjugate amidase (Mycobacterium tuberculosis)	BDBM50117079 (3-(3-Chloro-4-hydroxy-phenyl)-N-[2-(4-fluoro-pheny...) Show SMILES Oc1ccc(CC(N=O)C(=O)NCCSSc2ccc(F)cc2)cc1Cl Show InChI InChI=1S/C17H16ClFN2O3S2/c18-14-9-11(1-6-16(14)22)10-15(21-24)17(23)20-7-8-25-26-13-4-2-12(19)3-5-13/h1-6,9,15,22H,7-8,10H2,(H,20,23)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.70E+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 Mycothiol -S-conjugate amidase (MCA) from mycobacterium tuberculosis				Bioorg Med Chem Lett 12: 2487-90 (2002) BindingDB Entry DOI: 10.7270/Q2XD111C
					More data for this Ligand-Target Pair
Mycothiol S-conjugate amidase (Mycobacterium tuberculosis)	BDBM50117082 (3-(3-Bromo-phenyl)-N-[2-(2,6-dimethyl-phenyldisulf...) Show SMILES Cc1cccc(C)c1SSCCNC(=O)C(Cc1cccc(Br)c1)N=O Show InChI InChI=1S/C19H21BrN2O2S2/c1-13-5-3-6-14(2)18(13)26-25-10-9-21-19(23)17(22-24)12-15-7-4-8-16(20)11-15/h3-8,11,17H,9-10,12H2,1-2H3,(H,21,23)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	n/a	n/a	6.50E+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 Mycothiol -S-conjugate amidase (MCA) from mycobacterium tuberculosis				Bioorg Med Chem Lett 12: 2487-90 (2002) BindingDB Entry DOI: 10.7270/Q2XD111C
					More data for this Ligand-Target Pair
Mycothiol S-conjugate amidase (Mycobacterium tuberculosis)	BDBM50117083 (3-(3-Bromo-phenyl)-N-[2-(4-fluoro-phenyldisulfanyl...) Show SMILES Fc1ccc(SSCCNC(=O)C(Cc2cccc(Br)c2)N=O)cc1 Show InChI InChI=1S/C17H16BrFN2O2S2/c18-13-3-1-2-12(10-13)11-16(21-23)17(22)20-8-9-24-25-15-6-4-14(19)5-7-15/h1-7,10,16H,8-9,11H2,(H,20,22)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	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 Mycothiol -S-conjugate amidase (MCA) from mycobacterium tuberculosis				Bioorg Med Chem Lett 12: 2487-90 (2002) BindingDB Entry DOI: 10.7270/Q2XD111C
					More data for this Ligand-Target Pair
Mycothiol S-conjugate amidase (Mycobacterium tuberculosis)	BDBM50117081 ((S)-7,9-Dibromo-8-methoxy-1-oxa-2-aza-spiro[4.5]de...) Show SMILES COC1=C(Br)C[C@@]2(CC(=NO2)C(=O)NCCc2cnc(N)[nH]2)C=C1Br |c:2,8,24| Show InChI InChI=1S/C15H17Br2N5O3/c1-24-12-9(16)4-15(5-10(12)17)6-11(22-25-15)13(23)19-3-2-8-7-20-14(18)21-8/h4,7H,2-3,5-6H2,1H3,(H,19,23)(H3,18,20,21)/t15-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.00E+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 Mycothiol -S-conjugate amidase (MCA) from mycobacterium tuberculosis				Bioorg Med Chem Lett 12: 2487-90 (2002) BindingDB Entry DOI: 10.7270/Q2XD111C
					More data for this Ligand-Target Pair
Mycothiol S-conjugate amidase (Mycobacterium tuberculosis)	BDBM50117087 (CHEMBL194868 | CHEMBL312219 | N-[2-(4-Amino-phenyl...) Show SMILES Nc1ccc(SSCCNC(=O)C(Cc2cccc(Br)c2)N=O)cc1 Show InChI InChI=1S/C17H18BrN3O2S2/c18-13-3-1-2-12(10-13)11-16(21-23)17(22)20-8-9-24-25-15-6-4-14(19)5-7-15/h1-7,10,16H,8-9,11,19H2,(H,20,22)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.85E+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 Mycothiol -S-conjugate amidase (MCA) from mycobacterium tuberculosis				Bioorg Med Chem Lett 12: 2487-90 (2002) BindingDB Entry DOI: 10.7270/Q2XD111C
					More data for this Ligand-Target Pair
Mycothiol S-conjugate amidase (Mycobacterium tuberculosis)	BDBM50117085 (CHEMBL81748 | N-[2-(4-Amino-phenyldisulfanyl)-ethy...) Show SMILES Nc1ccc(SSCCNC(=O)C(Cc2cc(F)cc(F)c2)N=O)cc1 Show InChI InChI=1S/C17H17F2N3O2S2/c18-12-7-11(8-13(19)10-12)9-16(22-24)17(23)21-5-6-25-26-15-3-1-14(20)2-4-15/h1-4,7-8,10,16H,5-6,9,20H2,(H,21,23)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	n/a	n/a	4.50E+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 Mycothiol -S-conjugate amidase (MCA) from mycobacterium tuberculosis				Bioorg Med Chem Lett 12: 2487-90 (2002) BindingDB Entry DOI: 10.7270/Q2XD111C
					More data for this Ligand-Target Pair
Mycothiol S-conjugate amidase (Mycobacterium tuberculosis)	BDBM50117080 (3-(3,5-Difluoro-phenyl)-N-[2-(4-fluoro-phenyldisul...) Show SMILES Fc1ccc(SSCCNC(=O)C(Cc2cc(F)cc(F)c2)N=O)cc1 Show InChI InChI=1S/C17H15F3N2O2S2/c18-12-1-3-15(4-2-12)26-25-6-5-21-17(23)16(22-24)9-11-7-13(19)10-14(20)8-11/h1-4,7-8,10,16H,5-6,9H2,(H,21,23)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.72E+6	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 Mycothiol -S-conjugate amidase (MCA) from mycobacterium tuberculosis				Bioorg Med Chem Lett 12: 2487-90 (2002) BindingDB Entry DOI: 10.7270/Q2XD111C
					More data for this Ligand-Target Pair