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Compile Data Set for Download or QSAR

Found 32 hits of ic50 for UniProtKB: L7N5N8   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Mycothiol S-conjugate amidase


(Mycobacterium tuberculosis)		BDBM50117084
PNG
((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
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n/an/a 2.00E+3n/an/an/an/an/an/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
PNG
(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)
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n/an/a 2.80E+3n/an/an/an/an/an/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
PNG
((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)
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n/an/a 2.80E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis detoxification enzyme mycothiol-S-conjugate amidase (MCA)

J Med Chem 48: 5613-38 (2005)


Article DOI: 10.1021/jm050524f
BindingDB Entry DOI: 10.7270/Q2V988V1
More data for this
Ligand-Target Pair
Mycothiol S-conjugate amidase


(Mycobacterium tuberculosis)		BDBM50117090
PNG
((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)
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n/an/a 2.80E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis detoxification enzyme mycothiol-S-conjugate amidase (MCA)

J Med Chem 48: 5613-38 (2005)


Article DOI: 10.1021/jm050524f
BindingDB Entry DOI: 10.7270/Q2V988V1
More data for this
Ligand-Target Pair
Mycothiol S-conjugate amidase


(Mycobacterium tuberculosis)		BDBM50117090
PNG
((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)
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n/an/a 2.80E+3n/an/an/an/an/an/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
PNG
(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
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n/an/a 2.00E+4n/an/an/an/an/an/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
PNG
(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
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n/an/a 2.60E+4n/an/an/an/an/an/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)		BDBM50227092
PNG
(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
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n/an/a 3.30E+4n/an/an/an/an/an/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)		BDBM50117078
PNG
(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)
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n/an/a 3.50E+4n/an/an/an/an/an/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
PNG
(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)
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n/an/a 3.50E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis detoxification enzyme mycothiol-S-conjugate amidase (MCA)

J Med Chem 48: 5613-38 (2005)


Article DOI: 10.1021/jm050524f
BindingDB Entry DOI: 10.7270/Q2V988V1
More data for this
Ligand-Target Pair
Mycothiol S-conjugate amidase


(Mycobacterium tuberculosis)		BDBM50117078
PNG
(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)
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n/an/a 3.50E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis detoxification enzyme mycothiol-S-conjugate amidase (MCA)

J Med Chem 48: 5613-38 (2005)


Article DOI: 10.1021/jm050524f
BindingDB Entry DOI: 10.7270/Q2V988V1
More data for this
Ligand-Target Pair
Mycothiol S-conjugate amidase


(Mycobacterium tuberculosis)		BDBM50117089
PNG
(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)
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n/an/a 3.60E+4n/an/an/an/an/an/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
PNG
(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)
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n/an/a 3.70E+4n/an/an/an/an/an/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)		BDBM50134315
PNG
(7-hydroxy-11-hydroxymethyl-12-methyl-14,15-dithia-...)
Show SMILES CN1C(=O)[C@]23CC4=CC=C[C@H](O)[C@H]4N2C(=O)[C@@]1(CO)SS3 |r,c:8,t:6,THB:12:13:1.2:19.20,15:14:1.2:19.20|
Show InChI InChI=1S/C13H14N2O4S2/c1-14-10(18)12-5-7-3-2-4-8(17)9(7)15(12)11(19)13(14,6-16)21-20-12/h2-4,8-9,16-17H,5-6H2,1H3/t8-,9-,12+,13+/m0/s1
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n/an/a 5.00E+4n/an/an/an/an/an/a



University of California Santa Cruz

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis mycothiol-S-conjugate amidase

Bioorg Med Chem 18: 2566-74 (2010)


Article DOI: 10.1016/j.bmc.2010.02.034
BindingDB Entry DOI: 10.7270/Q22J6C0K
More data for this
Ligand-Target Pair
Mycothiol S-conjugate amidase


(Mycobacterium tuberculosis)		BDBM50117082
PNG
(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)
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n/an/a 6.50E+4n/an/an/an/an/an/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)		BDBM50315536
PNG
(CHEMBL512683 | chetoseminudin B)
Show SMILES CS[C@]1(Cc2c[nH]c3ccccc23)NC(=O)[C@](CO)(SC)N(C)C1=O |r|
Show InChI InChI=1S/C17H21N3O3S2/c1-20-15(23)16(24-2,19-14(22)17(20,10-21)25-3)8-11-9-18-13-7-5-4-6-12(11)13/h4-7,9,18,21H,8,10H2,1-3H3,(H,19,22)/t16-,17-/m0/s1
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n/an/a 7.00E+4n/an/an/an/an/an/a



University of California Santa Cruz

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis mycothiol-S-conjugate amidase

Bioorg Med Chem 18: 2566-74 (2010)


Article DOI: 10.1016/j.bmc.2010.02.034
BindingDB Entry DOI: 10.7270/Q22J6C0K
More data for this
Ligand-Target Pair
Mycothiol S-conjugate amidase


(Mycobacterium tuberculosis)		BDBM50117083
PNG
(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)
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n/an/a 9.00E+4n/an/an/an/an/an/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
PNG
(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)
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n/an/a 9.00E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis detoxification enzyme mycothiol-S-conjugate amidase (MCA)

J Med Chem 48: 5613-38 (2005)


Article DOI: 10.1021/jm050524f
BindingDB Entry DOI: 10.7270/Q2V988V1
More data for this
Ligand-Target Pair
Mycothiol S-conjugate amidase


(Mycobacterium tuberculosis)		BDBM50117083
PNG
(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)
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n/an/a 9.00E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis detoxification enzyme mycothiol-S-conjugate amidase (MCA)

J Med Chem 48: 5613-38 (2005)


Article DOI: 10.1021/jm050524f
BindingDB Entry DOI: 10.7270/Q2V988V1
More data for this
Ligand-Target Pair
Mycothiol S-conjugate amidase


(Mycobacterium tuberculosis)		BDBM50227096
PNG
((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
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n/an/a 9.00E+4n/an/an/an/an/an/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)		BDBM50117081
PNG
((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
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n/an/a 1.00E+5n/an/an/an/an/an/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)		BDBM50227093
PNG
(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
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n/an/a 1.20E+5n/an/an/an/an/an/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
PNG
(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
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n/an/a 1.45E+5n/an/an/an/an/an/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)		BDBM50117087
PNG
(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)
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n/an/a 1.85E+5n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis detoxification enzyme mycothiol-S-conjugate amidase (MCA)

J Med Chem 48: 5613-38 (2005)


Article DOI: 10.1021/jm050524f
BindingDB Entry DOI: 10.7270/Q2V988V1
More data for this
Ligand-Target Pair
Mycothiol S-conjugate amidase


(Mycobacterium tuberculosis)		BDBM50117087
PNG
(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)
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n/an/a 1.85E+5n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis detoxification enzyme mycothiol-S-conjugate amidase (MCA)

J Med Chem 48: 5613-38 (2005)


Article DOI: 10.1021/jm050524f
BindingDB Entry DOI: 10.7270/Q2V988V1
More data for this
Ligand-Target Pair
Mycothiol S-conjugate amidase


(Mycobacterium tuberculosis)		BDBM50117087
PNG
(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)
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n/an/a 1.85E+5n/an/an/an/an/an/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)		BDBM50227091
PNG
(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
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n/an/a>2.00E+5n/an/an/an/an/an/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
PNG
(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
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n/an/a>2.00E+5n/an/an/an/an/an/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)		BDBM50117085
PNG
(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)
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n/an/a 4.50E+5n/an/an/an/an/an/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
PNG
(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)
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n/an/a 2.72E+6n/an/an/an/an/an/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
PNG
(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)
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n/an/a 2.72E+6n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis detoxification enzyme mycothiol-S-conjugate amidase (MCA)

J Med Chem 48: 5613-38 (2005)


Article DOI: 10.1021/jm050524f
BindingDB Entry DOI: 10.7270/Q2V988V1
More data for this
Ligand-Target Pair
Mycothiol S-conjugate amidase


(Mycobacterium tuberculosis)		BDBM50117080
PNG
(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)
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n/an/a 2.72E+6n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis detoxification enzyme mycothiol-S-conjugate amidase (MCA)

J Med Chem 48: 5613-38 (2005)


Article DOI: 10.1021/jm050524f
BindingDB Entry DOI: 10.7270/Q2V988V1
More data for this
Ligand-Target Pair