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Compile Data Set for Download or QSAR

Found 25 hits Enz. Inhib. hit(s) with all data for entry = 50038661   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50244934
PNG
(5'-O-[N-(2-Hydroxybenzoyl)sulfamoyl]-2-phenyladeno...)
Show SMILES Nc1nc(nc2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2O)[C@@H](O)[C@H]1O)-c1ccccc1
Show InChI InChI=1S/C23H22N6O8S/c24-19-16-21(27-20(26-19)12-6-2-1-3-7-12)29(11-25-16)23-18(32)17(31)15(37-23)10-36-38(34,35)28-22(33)13-8-4-5-9-14(13)30/h1-9,11,15,17-18,23,31-32H,10H2,(H4,24,26,27,28,30,33)/p-1/t15-,17-,18-,23-/m1/s1
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0.270n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP-PPi exchange assay


J Med Chem 51: 5349-70 (2008)


Article DOI: 10.1021/jm800567v
BindingDB Entry DOI: 10.7270/Q2BZ66X7
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412382
PNG
(CHEMBL611777)
Show SMILES Nc1nc(nc2n(cnc12)C1OC(COS(=O)(=O)NC(=O)c2ccccc2O)C(O)C1O)C#Cc1ccccc1
Show InChI InChI=1S/C25H22N6O8S/c26-22-19-23(29-18(28-22)11-10-14-6-2-1-3-7-14)31(13-27-19)25-21(34)20(33)17(39-25)12-38-40(36,37)30-24(35)15-8-4-5-9-16(15)32/h1-9,13,17,20-21,25,32-34H,12H2,(H,30,35)(H2,26,28,29)
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0.400n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP-PPi exchange assay


J Med Chem 51: 5349-70 (2008)


Article DOI: 10.1021/jm800567v
BindingDB Entry DOI: 10.7270/Q2BZ66X7
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412363
PNG
(CHEMBL611771)
Show SMILES Nc1nc(Nc2ccccc2)nc2n(cnc12)C1OC(COS(=O)(=O)NC(=O)c2ccccc2O)C(O)C1O
Show InChI InChI=1S/C23H23N7O8S/c24-19-16-20(28-23(27-19)26-12-6-2-1-3-7-12)30(11-25-16)22-18(33)17(32)15(38-22)10-37-39(35,36)29-21(34)13-8-4-5-9-14(13)31/h1-9,11,15,17-18,22,31-33H,10H2,(H,29,34)(H3,24,26,27,28)
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0.940n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP-PPi exchange assay


J Med Chem 51: 5349-70 (2008)


Article DOI: 10.1021/jm800567v
BindingDB Entry DOI: 10.7270/Q2BZ66X7
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412360
PNG
(CHEMBL456074)
Show SMILES Nc1nc(nc2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2O)[C@@H](O)[C@H]1O)-c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C29H26N6O8S/c30-25-22-27(33-26(32-25)18-12-10-17(11-13-18)16-6-2-1-3-7-16)35(15-31-22)29-24(38)23(37)21(43-29)14-42-44(40,41)34-28(39)19-8-4-5-9-20(19)36/h1-13,15,21,23-24,29,37-38H,14H2,(H4,30,32,33,34,36,39)/p-1/t21-,23-,24-,29-/m1/s1
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0.990n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP-PPi exchange assay


J Med Chem 51: 5349-70 (2008)


Article DOI: 10.1021/jm800567v
BindingDB Entry DOI: 10.7270/Q2BZ66X7
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412361
PNG
(CHEMBL1627105)
Show SMILES Nc1nc(nc2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2O)[C@@H](O)[C@H]1O)-c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C29H26N6O8S/c30-25-22-27(33-26(32-25)18-10-6-9-17(13-18)16-7-2-1-3-8-16)35(15-31-22)29-24(38)23(37)21(43-29)14-42-44(40,41)34-28(39)19-11-4-5-12-20(19)36/h1-13,15,21,23-24,29,37-38H,14H2,(H4,30,32,33,34,36,39)/p-1/t21-,23-,24-,29-/m1/s1
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1.40n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP-PPi exchange assay


J Med Chem 51: 5349-70 (2008)


Article DOI: 10.1021/jm800567v
BindingDB Entry DOI: 10.7270/Q2BZ66X7
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412375
PNG
(CHEMBL518346)
Show SMILES CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C18H20N6O8S/c1-19-15-12-16(21-7-20-15)24(8-22-12)18-14(27)13(26)11(32-18)6-31-33(29,30)23-17(28)9-4-2-3-5-10(9)25/h2-5,7-8,11,13-14,18,26-27H,6H2,1H3,(H3,19,20,21,23,25,28)/p-1/t11-,13-,14-,18-/m1/s1
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1.60n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP-PPi exchange assay


J Med Chem 51: 5349-70 (2008)


Article DOI: 10.1021/jm800567v
BindingDB Entry DOI: 10.7270/Q2BZ66X7
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412371
PNG
(CHEMBL612053)
Show SMILES OC1C(COS(=O)(=O)NC(=O)c2ccccc2O)OC(C1O)n1cnc2c(NC3CC3)ncnc12
Show InChI InChI=1S/C20H22N6O8S/c27-12-4-2-1-3-11(12)19(30)25-35(31,32)33-7-13-15(28)16(29)20(34-13)26-9-23-14-17(24-10-5-6-10)21-8-22-18(14)26/h1-4,8-10,13,15-16,20,27-29H,5-7H2,(H,25,30)(H,21,22,24)
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1.85n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP-PPi exchange assay


J Med Chem 51: 5349-70 (2008)


Article DOI: 10.1021/jm800567v
BindingDB Entry DOI: 10.7270/Q2BZ66X7
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412364
PNG
(CHEMBL611789)
Show SMILES Nc1nc(I)nc2n(cnc12)C1OC(COS(=O)(=O)NC(=O)c2ccccc2O)C(O)C1O
Show InChI InChI=1S/C17H17IN6O8S/c18-17-21-13(19)10-14(22-17)24(6-20-10)16-12(27)11(26)9(32-16)5-31-33(29,30)23-15(28)7-3-1-2-4-8(7)25/h1-4,6,9,11-12,16,25-27H,5H2,(H,23,28)(H2,19,21,22)
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3.03n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP-PPi exchange assay


J Med Chem 51: 5349-70 (2008)


Article DOI: 10.1021/jm800567v
BindingDB Entry DOI: 10.7270/Q2BZ66X7
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412374
PNG
(CHEMBL612056)
Show SMILES CCCNc1ncnc2n(cnc12)C1OC(COS(=O)(=O)NC(=O)c2ccccc2O)C(O)C1O
Show InChI InChI=1S/C20H24N6O8S/c1-2-7-21-17-14-18(23-9-22-17)26(10-24-14)20-16(29)15(28)13(34-20)8-33-35(31,32)25-19(30)11-5-3-4-6-12(11)27/h3-6,9-10,13,15-16,20,27-29H,2,7-8H2,1H3,(H,25,30)(H,21,22,23)
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3.5n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP-PPi exchange assay


J Med Chem 51: 5349-70 (2008)


Article DOI: 10.1021/jm800567v
BindingDB Entry DOI: 10.7270/Q2BZ66X7
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412380
PNG
(CHEMBL516501)
Show SMILES CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C19H22N6O8S/c1-2-20-16-13-17(22-8-21-16)25(9-23-13)19-15(28)14(27)12(33-19)7-32-34(30,31)24-18(29)10-5-3-4-6-11(10)26/h3-6,8-9,12,14-15,19,27-28H,2,7H2,1H3,(H3,20,21,22,24,26,29)/p-1/t12-,14-,15-,19-/m1/s1
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4.40n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP-PPi exchange assay


J Med Chem 51: 5349-70 (2008)


Article DOI: 10.1021/jm800567v
BindingDB Entry DOI: 10.7270/Q2BZ66X7
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412379
PNG
(CHEMBL608844)
Show SMILES Nc1ncnc2n(cnc12)C1OC(COS(=O)(=O)NC(=O)c2ccccc2O)C(O)C1O
Show InChI InChI=1S/C17H18N6O8S/c18-14-11-15(20-6-19-14)23(7-21-11)17-13(26)12(25)10(31-17)5-30-32(28,29)22-16(27)8-3-1-2-4-9(8)24/h1-4,6-7,10,12-13,17,24-26H,5H2,(H,22,27)(H2,18,19,20)
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6.60n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP-PPi exchange assay


J Med Chem 51: 5349-70 (2008)


Article DOI: 10.1021/jm800567v
BindingDB Entry DOI: 10.7270/Q2BZ66X7
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412373
PNG
(CHEMBL461568)
Show SMILES CC(C)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C20H24N6O8S/c1-10(2)24-17-14-18(22-8-21-17)26(9-23-14)20-16(29)15(28)13(34-20)7-33-35(31,32)25-19(30)11-5-3-4-6-12(11)27/h3-6,8-10,13,15-16,20,28-29H,7H2,1-2H3,(H3,21,22,24,25,27,30)/p-1/t13-,15-,16-,20-/m1/s1
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7n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP-PPi exchange assay


J Med Chem 51: 5349-70 (2008)


Article DOI: 10.1021/jm800567v
BindingDB Entry DOI: 10.7270/Q2BZ66X7
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412377
PNG
(CHEMBL609106)
Show SMILES Nc1cccc2n(ccc12)C1CC(COS(=O)(=O)NC(=O)c2ccccc2O)C(O)C1O
Show InChI InChI=1S/C21H23N3O7S/c22-15-5-3-6-16-13(15)8-9-24(16)17-10-12(19(26)20(17)27)11-31-32(29,30)23-21(28)14-4-1-2-7-18(14)25/h1-9,12,17,19-20,25-27H,10-11,22H2,(H,23,28)
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20.1n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP-PPi exchange assay


J Med Chem 51: 5349-70 (2008)


Article DOI: 10.1021/jm800567v
BindingDB Entry DOI: 10.7270/Q2BZ66X7
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412378
PNG
(CHEMBL608845)
Show SMILES Nc1ncnc2n(ccc12)C1OC(COS(=O)(=O)NC(=O)c2ccccc2O)C(O)C1O
Show InChI InChI=1S/C18H19N5O8S/c19-15-10-5-6-23(16(10)21-8-20-15)18-14(26)13(25)12(31-18)7-30-32(28,29)22-17(27)9-3-1-2-4-11(9)24/h1-6,8,12-14,18,24-26H,7H2,(H,22,27)(H2,19,20,21)
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24.3n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP-PPi exchange assay


J Med Chem 51: 5349-70 (2008)


Article DOI: 10.1021/jm800567v
BindingDB Entry DOI: 10.7270/Q2BZ66X7
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412362
PNG
(CHEMBL447500)
Show SMILES Nc1nc(nc2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2O)[C@@H](O)[C@H]1O)-c1ccccc1-c1ccccc1
Show InChI InChI=1S/C29H26N6O8S/c30-25-22-27(33-26(32-25)18-11-5-4-10-17(18)16-8-2-1-3-9-16)35(15-31-22)29-24(38)23(37)21(43-29)14-42-44(40,41)34-28(39)19-12-6-7-13-20(19)36/h1-13,15,21,23-24,29,37-38H,14H2,(H4,30,32,33,34,36,39)/p-1/t21-,23-,24-,29-/m1/s1
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47n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP-PPi exchange assay


J Med Chem 51: 5349-70 (2008)


Article DOI: 10.1021/jm800567v
BindingDB Entry DOI: 10.7270/Q2BZ66X7
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412370
PNG
(CHEMBL459679)
Show SMILES O[C@@H]1[C@@H](COS(=O)(=O)[N-]C(=O)c2ccccc2O)O[C@H]([C@@H]1O)n1cnc2c(NC3CCC3)ncnc12
Show InChI InChI=1S/C21H24N6O8S/c28-13-7-2-1-6-12(13)20(31)26-36(32,33)34-8-14-16(29)17(30)21(35-14)27-10-24-15-18(22-9-23-19(15)27)25-11-4-3-5-11/h1-2,6-7,9-11,14,16-17,21,29-30H,3-5,8H2,(H3,22,23,25,26,28,31)/p-1/t14-,16-,17-,21-/m1/s1
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124n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP-PPi exchange assay


J Med Chem 51: 5349-70 (2008)


Article DOI: 10.1021/jm800567v
BindingDB Entry DOI: 10.7270/Q2BZ66X7
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412376
PNG
(CHEMBL611769)
Show SMILES CN(C)c1ncnc2n(cnc12)C1OC(COS(=O)(=O)NC(=O)c2ccccc2O)C(O)C1O
Show InChI InChI=1S/C19H22N6O8S/c1-24(2)16-13-17(21-8-20-16)25(9-22-13)19-15(28)14(27)12(33-19)7-32-34(30,31)23-18(29)10-5-3-4-6-11(10)26/h3-6,8-9,12,14-15,19,26-28H,7H2,1-2H3,(H,23,29)
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380n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP-PPi exchange assay


J Med Chem 51: 5349-70 (2008)


Article DOI: 10.1021/jm800567v
BindingDB Entry DOI: 10.7270/Q2BZ66X7
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412381
PNG
(CHEMBL609098)
Show SMILES OC1C(COS(=O)(=O)NC(=O)c2ccccc2O)OC(C1O)n1cnc2c1nc[nH]c2=O
Show InChI InChI=1S/C17H17N5O9S/c23-9-4-2-1-3-8(9)15(26)21-32(28,29)30-5-10-12(24)13(25)17(31-10)22-7-20-11-14(22)18-6-19-16(11)27/h1-4,6-7,10,12-13,17,23-25H,5H2,(H,21,26)(H,18,19,27)
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800n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP-PPi exchange assay


J Med Chem 51: 5349-70 (2008)


Article DOI: 10.1021/jm800567v
BindingDB Entry DOI: 10.7270/Q2BZ66X7
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412372
PNG
(CHEMBL459678)
Show SMILES CC(C)CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C21H26N6O8S/c1-11(2)7-22-18-15-19(24-9-23-18)27(10-25-15)21-17(30)16(29)14(35-21)8-34-36(32,33)26-20(31)12-5-3-4-6-13(12)28/h3-6,9-11,14,16-17,21,29-30H,7-8H2,1-2H3,(H3,22,23,24,26,28,31)/p-1/t14-,16-,17-,21-/m1/s1
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1.14E+3n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP-PPi exchange assay


J Med Chem 51: 5349-70 (2008)


Article DOI: 10.1021/jm800567v
BindingDB Entry DOI: 10.7270/Q2BZ66X7
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412367
PNG
(CHEMBL609111)
Show SMILES Nc1ncnc2n(C3OC(COS(=O)(=O)NC(=O)c4ccccc4O)C(O)C3O)c(Br)nc12
Show InChI InChI=1S/C17H17BrN6O8S/c18-17-22-10-13(19)20-6-21-14(10)24(17)16-12(27)11(26)9(32-16)5-31-33(29,30)23-15(28)7-3-1-2-4-8(7)25/h1-4,6,9,11-12,16,25-27H,5H2,(H,23,28)(H2,19,20,21)
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2.05E+3n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP-PPi exchange assay


J Med Chem 51: 5349-70 (2008)


Article DOI: 10.1021/jm800567v
BindingDB Entry DOI: 10.7270/Q2BZ66X7
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412368
PNG
(CHEMBL519775)
Show SMILES O[C@@H]1[C@@H](COS(=O)(=O)[N-]C(=O)c2ccccc2O)O[C@H]([C@@H]1O)n1cnc2c(NCc3ccccc3)ncnc12
Show InChI InChI=1S/C24H24N6O8S/c31-16-9-5-4-8-15(16)23(34)29-39(35,36)37-11-17-19(32)20(33)24(38-17)30-13-28-18-21(26-12-27-22(18)30)25-10-14-6-2-1-3-7-14/h1-9,12-13,17,19-20,24,32-33H,10-11H2,(H3,25,26,27,29,31,34)/p-1/t17-,19-,20-,24-/m1/s1
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8.26E+3n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP-PPi exchange assay


J Med Chem 51: 5349-70 (2008)


Article DOI: 10.1021/jm800567v
BindingDB Entry DOI: 10.7270/Q2BZ66X7
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412369
PNG
(CHEMBL518959)
Show SMILES O[C@@H]1[C@@H](COS(=O)(=O)[N-]C(=O)c2ccccc2O)O[C@H]([C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C22H26N6O8S/c29-14-8-4-3-7-13(14)21(32)27-37(33,34)35-9-15-17(30)18(31)22(36-15)28-11-25-16-19(23-10-24-20(16)28)26-12-5-1-2-6-12/h3-4,7-8,10-12,15,17-18,22,30-31H,1-2,5-6,9H2,(H3,23,24,26,27,29,32)/p-1/t15-,17-,18-,22-/m1/s1
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9.41E+3n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP-PPi exchange assay


J Med Chem 51: 5349-70 (2008)


Article DOI: 10.1021/jm800567v
BindingDB Entry DOI: 10.7270/Q2BZ66X7
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412366
PNG
(CHEMBL609102)
Show SMILES Nc1ncnc2n(C3OC(COS(=O)(=O)NC(=O)c4ccccc4O)C(O)C3O)c(N=[N+]=[N-])nc12
Show InChI InChI=1S/C17H17N9O8S/c18-13-10-14(21-6-20-13)26(17(22-10)23-25-19)16-12(29)11(28)9(34-16)5-33-35(31,32)24-15(30)7-3-1-2-4-8(7)27/h1-4,6,9,11-12,16,27-29H,5H2,(H,24,30)(H2,18,20,21)
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4.25E+4n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP-PPi exchange assay


J Med Chem 51: 5349-70 (2008)


Article DOI: 10.1021/jm800567v
BindingDB Entry DOI: 10.7270/Q2BZ66X7
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412365
PNG
(CHEMBL608834)
Show SMILES Nc1nc2c(N)ncnc2n1C1OC(COS(=O)(=O)NC(=O)c2ccccc2O)C(O)C1O
Show InChI InChI=1S/C17H19N7O8S/c18-13-10-14(21-6-20-13)24(17(19)22-10)16-12(27)11(26)9(32-16)5-31-33(29,30)23-15(28)7-3-1-2-4-8(7)25/h1-4,6,9,11-12,16,25-27H,5H2,(H2,19,22)(H,23,28)(H2,18,20,21)
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1.83E+5n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP-PPi exchange assay


J Med Chem 51: 5349-70 (2008)


Article DOI: 10.1021/jm800567v
BindingDB Entry DOI: 10.7270/Q2BZ66X7
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50244934
PNG
(5'-O-[N-(2-Hydroxybenzoyl)sulfamoyl]-2-phenyladeno...)
Show SMILES Nc1nc(nc2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2O)[C@@H](O)[C@H]1O)-c1ccccc1
Show InChI InChI=1S/C23H22N6O8S/c24-19-16-21(27-20(26-19)12-6-2-1-3-7-12)29(11-25-16)23-18(32)17(31)15(37-23)10-36-38(34,35)28-22(33)13-8-4-5-9-14(13)30/h1-9,11,15,17-18,23,31-32H,10H2,(H4,24,26,27,28,30,33)/p-1/t15-,17-,18-,23-/m1/s1
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n/an/an/a 0.000260n/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis recombinant MbtA using saturated levels of salicylic acid substrate by isothermal calorimetry


J Med Chem 51: 5349-70 (2008)


Article DOI: 10.1021/jm800567v
BindingDB Entry DOI: 10.7270/Q2BZ66X7
More data for this
Ligand-Target Pair