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Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with all data for entry = 50041478   
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)
BDBM50411239
PNG
(CHEMBL218023)
Show SMILES Nc1ncnc2ncn([C@@H]3C[C@H](COS(=O)(=O)NC(=O)c4ccccc4O)[C@@H](O)[C@H]3O)c12
Show InChI InChI=1S/C18H20N6O7S/c19-16-13-17(21-7-20-16)22-8-24(13)11-5-9(14(26)15(11)27)6-31-32(29,30)23-18(28)10-3-1-2-4-12(10)25/h1-4,7-9,11,14-15,25-27H,5-6H2,(H,23,28)(H2,19,20,21)/t9-,11-,14-,15+/m1/s1
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2.30n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MbtA by [32P]PPi-ATP exchange assay


J Med Chem 49: 7623-35 (2006)


Article DOI: 10.1021/jm061068d
BindingDB Entry DOI: 10.7270/Q20Z74H9
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50411241
PNG
(CHEMBL387162)
Show SMILES Nc1ncnc2ncn([C@@H]3O[C@H](COS(=O)(=O)NC(=O)c4ccccc4O)C[C@H]3O)c12
Show InChI InChI=1S/C17H18N6O7S/c18-14-13-15(20-7-19-14)21-8-23(13)17-12(25)5-9(30-17)6-29-31(27,28)22-16(26)10-3-1-2-4-11(10)24/h1-4,7-9,12,17,24-25H,5-6H2,(H,22,26)(H2,18,19,20)/t9-,12+,17+/m0/s1
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3.20n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MbtA by [32P]PPi-ATP exchange assay


J Med Chem 49: 7623-35 (2006)


Article DOI: 10.1021/jm061068d
BindingDB Entry DOI: 10.7270/Q20Z74H9
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50411235
PNG
(CHEMBL612022)
Show SMILES Nc1ncnc2ncn(C3CC(O)C(COS(=O)(=O)NC(=O)c4ccccc4O)O3)c12
Show InChI InChI=1S/C17H18N6O7S/c18-15-14-16(20-7-19-15)21-8-23(14)13-5-11(25)12(30-13)6-29-31(27,28)22-17(26)9-3-1-2-4-10(9)24/h1-4,7-8,11-13,24-25H,5-6H2,(H,22,26)(H2,18,19,20)
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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 MbtA by [32P]PPi-ATP exchange assay


J Med Chem 49: 7623-35 (2006)


Article DOI: 10.1021/jm061068d
BindingDB Entry DOI: 10.7270/Q20Z74H9
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50411236
PNG
(CHEMBL218683)
Show SMILES Nc1ncnc2ncn([C@@H]3O[C@H](CNS(=O)(=O)NC(=O)c4ccccc4O)[C@@H](O)[C@H]3O)c12
Show InChI InChI=1S/C17H19N7O7S/c18-14-11-15(20-6-19-14)21-7-24(11)17-13(27)12(26)10(31-17)5-22-32(29,30)23-16(28)8-3-1-2-4-9(8)25/h1-4,6-7,10,12-13,17,22,25-27H,5H2,(H,23,28)(H2,18,19,20)/t10-,12-,13-,17-/m1/s1
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3.70n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MbtA by [32P]PPi-ATP exchange assay


J Med Chem 49: 7623-35 (2006)


Article DOI: 10.1021/jm061068d
BindingDB Entry DOI: 10.7270/Q20Z74H9
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50411234
PNG
(CHEMBL220160)
Show SMILES Nc1ncnc2ncn([C@@H]3O[C@H](COS(=O)(=O)NC(=O)c4ccccc4O)[C@@H](O)[C@H]3O)c12
Show InChI InChI=1S/C17H18N6O8S/c18-14-11-15(20-6-19-14)21-7-23(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)/t10-,12-,13-,17-/m1/s1
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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 MbtA by [32P]PPi-ATP exchange assay


J Med Chem 49: 7623-35 (2006)


Article DOI: 10.1021/jm061068d
BindingDB Entry DOI: 10.7270/Q20Z74H9
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50411238
PNG
(CHEMBL385125)
Show SMILES Nc1ncnc2ncn([C@H]3CC[C@@H](COS(=O)(=O)NC(=O)c4ccccc4O)C3)c12
Show InChI InChI=1S/C18H20N6O5S/c19-16-15-17(21-9-20-16)22-10-24(15)12-6-5-11(7-12)8-29-30(27,28)23-18(26)13-3-1-2-4-14(13)25/h1-4,9-12,25H,5-8H2,(H,23,26)(H2,19,20,21)/t11-,12+/m1/s1
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61n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MbtA by [32P]PPi-ATP exchange assay


J Med Chem 49: 7623-35 (2006)


Article DOI: 10.1021/jm061068d
BindingDB Entry DOI: 10.7270/Q20Z74H9
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50411240
PNG
(CHEMBL384655)
Show SMILES Nc1ncnc2ncn([C@@H]3C[C@H](COS(=O)(=O)NC(=O)c4ccccc4O)C=C3)c12
Show InChI InChI=1S/C18H18N6O5S/c19-16-15-17(21-9-20-16)22-10-24(15)12-6-5-11(7-12)8-29-30(27,28)23-18(26)13-3-1-2-4-14(13)25/h1-6,9-12,25H,7-8H2,(H,23,26)(H2,19,20,21)/t11-,12+/m1/s1
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830n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MbtA by [32P]PPi-ATP exchange assay


J Med Chem 49: 7623-35 (2006)


Article DOI: 10.1021/jm061068d
BindingDB Entry DOI: 10.7270/Q20Z74H9
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50411237
PNG
(CHEMBL220161)
Show SMILES Nc1ncnc2ncn(COCCOS(=O)(=O)NC(=O)c3ccccc3O)c12
Show InChI InChI=1S/C15H16N6O6S/c16-13-12-14(18-7-17-13)19-8-21(12)9-26-5-6-27-28(24,25)20-15(23)10-3-1-2-4-11(10)22/h1-4,7-8,22H,5-6,9H2,(H,20,23)(H2,16,17,18)
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1.67E+4n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MbtA by [32P]PPi-ATP exchange assay


J Med Chem 49: 7623-35 (2006)


Article DOI: 10.1021/jm061068d
BindingDB Entry DOI: 10.7270/Q20Z74H9
More data for this
Ligand-Target Pair