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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 450.4
BDBM50411235
Wt: 408.3
BDBM50411237
Wt: 432.4
BDBM50411238
Wt: 430.4
BDBM50411240
Wt: 450.4
BDBM50411241
Wt: 448.4
BDBM50413189
Wt: 450.4
BDBM50413191
Wt: 450.4
BDBM50413192
Wt: 430.4
BDBM50413193
Wt: 432.4
BDBM50413194
Wt: 442.4
BDBM50411447
Wt: 438.3
BDBM50411449
Wt: 404.3
BDBM50411455
Wt: 429.3
BDBM50411464
Wt: 388.3
BDBM50411472
Displayed 1 to 15 (of 102 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 17 hits in this display   
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)
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)
BDBM50413192
PNG
(CHEMBL611786)
Show SMILES Nc1ncnc2n(cnc12)C1OC(COS(=O)(=O)NC(=O)c2ccccc2O)CC1O
Show InChI InChI=1S/C17H18N6O7S/c18-14-13-15(20-7-19-14)23(8-21-13)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)
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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 BAG RV143 MbtA expressed in Escherichia coli BL21 (DE3) assessed as ATP-[32P]PPi exchange by liquid scintill...


J Med Chem 51: 7154-60 (2009)


Article DOI: 10.1021/jm800668u
BindingDB Entry DOI: 10.7270/Q2ZK5HXC
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50413191
PNG
(CHEMBL609108)
Show SMILES Nc1ncnc2n(cnc12)C1CC(O)C(COS(=O)(=O)NC(=O)c2ccccc2O)O1
Show InChI InChI=1S/C17H18N6O7S/c18-15-14-16(20-7-19-15)23(8-21-14)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 BAG RV143 MbtA expressed in Escherichia coli BL21 (DE3) assessed as ATP-[32P]PPi exchange by liquid scintill...


J Med Chem 51: 7154-60 (2009)


Article DOI: 10.1021/jm800668u
BindingDB Entry DOI: 10.7270/Q2ZK5HXC
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)
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)
BDBM50413194
PNG
(CHEMBL611788)
Show SMILES Nc1ncnc2n(cnc12)C1CCC(COS(=O)(=O)NC(=O)c2ccccc2O)C1
Show InChI InChI=1S/C18H20N6O5S/c19-16-15-17(21-9-20-16)24(10-22-15)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)
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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 BAG RV143 MbtA expressed in Escherichia coli BL21 (DE3) assessed as ATP-[32P]PPi exchange by liquid scintill...


J Med Chem 51: 7154-60 (2009)


Article DOI: 10.1021/jm800668u
BindingDB Entry DOI: 10.7270/Q2ZK5HXC
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)
BDBM50413193
PNG
(CHEMBL611787)
Show SMILES Nc1ncnc2n(cnc12)C1CC(COS(=O)(=O)NC(=O)c2ccccc2O)C=C1
Show InChI InChI=1S/C18H18N6O5S/c19-16-15-17(21-9-20-16)24(10-22-15)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)
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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 BAG RV143 MbtA expressed in Escherichia coli BL21 (DE3) assessed as ATP-[32P]PPi exchange by liquid scintill...


J Med Chem 51: 7154-60 (2009)


Article DOI: 10.1021/jm800668u
BindingDB Entry DOI: 10.7270/Q2ZK5HXC
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50411464
PNG
(CHEMBL392739)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CNC(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C18H19N7O6/c19-14-11-15(22-6-21-14)25(7-23-11)17-13(28)12(27)10(31-17)5-20-18(30)24-16(29)8-3-1-2-4-9(8)26/h1-4,6-7,10,12-13,17,26-28H,5H2,(H2,19,21,22)(H2,20,24,29,30)/t10-,12-,13-,17-/m1/s1
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1.25E+3n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis BAG RV143 MbtA expressed in Escherichia coli BL21 (DE3) assessed as ATP-[32P]PPi exchange by liquid scintill...


J Med Chem 51: 7154-60 (2009)


Article DOI: 10.1021/jm800668u
BindingDB Entry DOI: 10.7270/Q2ZK5HXC
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50411464
PNG
(CHEMBL392739)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CNC(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C18H19N7O6/c19-14-11-15(22-6-21-14)25(7-23-11)17-13(28)12(27)10(31-17)5-20-18(30)24-16(29)8-3-1-2-4-9(8)26/h1-4,6-7,10,12-13,17,26-28H,5H2,(H2,19,21,22)(H2,20,24,29,30)/t10-,12-,13-,17-/m1/s1
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1.25E+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 50: 6080-94 (2007)


Article DOI: 10.1021/jm070905o
BindingDB Entry DOI: 10.7270/Q298887N
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50411455
PNG
(CHEMBL1162050)
Show SMILES COC(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O8S/c1-24-12(21)17-27(22,23)25-2-5-7(19)8(20)11(26-5)18-4-16-6-9(13)14-3-15-10(6)18/h3-5,7-8,11,19-20H,2H2,1H3,(H,17,21)(H2,13,14,15)/t5-,7-,8-,11-/m1/s1
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2.50E+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 50: 6080-94 (2007)


Article DOI: 10.1021/jm070905o
BindingDB Entry DOI: 10.7270/Q298887N
More data for this
Ligand-Target Pair
Anthranilyl-CoA synthetase PqsA (PqsA)


(Pseudomonas aeruginosa (Gram- Bacteria))
BDBM50413189
PNG
(CHEMBL457531 | Salicyl-AVSN (7))
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CNS(=O)(=O)\C=C\c2ccccc2O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C18H20N6O6S/c19-16-13-17(21-8-20-16)24(9-22-13)18-15(27)14(26)12(30-18)7-23-31(28,29)6-5-10-3-1-2-4-11(10)25/h1-6,8-9,12,14-15,18,23,25-27H,7H2,(H2,19,20,21)/b6-5+/t12-,14-,15-,18-/m1/s1
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Article
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1.54E+4n/an/an/an/an/an/a8.0n/a



East Carolina University



Assay Description
Reactions were performed at 37 C in a 0.5 mL volume in a Varian Cary 100 UV-visible spectrophotometer with Cary WinUV software. Reaction mixtures co...


ACS Chem Biol 11: 3061-3067 (2016)


Article DOI: 10.1021/acschembio.6b00575
BindingDB Entry DOI: 10.7270/Q2M61J25
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
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50411447
PNG
(CHEMBL1162047)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)NC(=O)C2CCCC2)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C16H22N6O7S/c17-13-10-14(19-6-18-13)22(7-20-10)16-12(24)11(23)9(29-16)5-28-30(26,27)21-15(25)8-3-1-2-4-8/h6-9,11-12,16,23-24H,1-5H2,(H,21,25)(H2,17,18,19)/t9-,11-,12-,16-/m1/s1
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4.98E+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 50: 6080-94 (2007)


Article DOI: 10.1021/jm070905o
BindingDB Entry DOI: 10.7270/Q298887N
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50411472
PNG
(CHEMBL1162049)
Show SMILES CC(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O7S/c1-5(19)17-26(22,23)24-2-6-8(20)9(21)12(25-6)18-4-16-7-10(13)14-3-15-11(7)18/h3-4,6,8-9,12,20-21H,2H2,1H3,(H,17,19)(H2,13,14,15)/t6-,8-,9-,12-/m1/s1
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>1.00E+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 50: 6080-94 (2007)


Article DOI: 10.1021/jm070905o
BindingDB Entry DOI: 10.7270/Q298887N
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50411449
PNG
(CHEMBL238486)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CNC(=O)c2coc3ccccc3c2=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C20H18N6O6/c21-17-13-18(24-7-23-17)26(8-25-13)20-16(29)15(28)12(32-20)5-22-19(30)10-6-31-11-4-2-1-3-9(11)14(10)27/h1-4,6-8,12,15-16,20,28-29H,5H2,(H,22,30)(H2,21,23,24)/t12-,15-,16-,20-/m1/s1
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>1.00E+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 50: 6080-94 (2007)


Article DOI: 10.1021/jm070905o
BindingDB Entry DOI: 10.7270/Q298887N
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50413189
PNG
(CHEMBL457531 | Salicyl-AVSN (7))
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CNS(=O)(=O)\C=C\c2ccccc2O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C18H20N6O6S/c19-16-13-17(21-8-20-16)24(9-22-13)18-15(27)14(26)12(30-18)7-23-31(28,29)6-5-10-3-1-2-4-11(10)25/h1-6,8-9,12,14-15,18,23,25-27H,7H2,(H2,19,20,21)/b6-5+/t12-,14-,15-,18-/m1/s1
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1.43E+5n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis BAG RV143 MbtA expressed in Escherichia coli BL21 (DE3) assessed as ATP-[32P]PPi exchange by liquid scintill...


J Med Chem 51: 7154-60 (2009)


Article DOI: 10.1021/jm800668u
BindingDB Entry DOI: 10.7270/Q2ZK5HXC
More data for this
Ligand-Target Pair