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Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with all data for entry = 50041684   
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)
BDBM50413190
PNG
(CHEMBL609107)
Show SMILES Nc1ncnc2n(cnc12)C1CC(COS(=O)(=O)NC(=O)c2ccccc2O)C(O)C1O
Show InChI InChI=1S/C18H20N6O7S/c19-16-13-17(21-7-20-16)24(8-22-13)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)
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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 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)
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)
BDBM50413186
PNG
(CHEMBL609097)
Show SMILES Nc1ncnc2n(cnc12)C1OC(CNS(=O)(=O)NC(=O)c2ccccc2O)C(O)C1O
Show InChI InChI=1S/C17H19N7O7S/c18-14-11-15(20-6-19-14)24(7-21-11)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)
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3.80n/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)
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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5.10n/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)
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)
BDBM50413187
PNG
(CHEMBL612058)
Show SMILES Nc1ncnc2n(cnc12)C1OC(COS(=O)(=O)NCc2ccccc2O)C(O)C1O
Show InChI InChI=1S/C17H20N6O7S/c18-15-12-16(20-7-19-15)23(8-21-12)17-14(26)13(25)11(30-17)6-29-31(27,28)22-5-9-3-1-2-4-10(9)24/h1-4,7-8,11,13-14,17,22,24-26H,5-6H2,(H2,18,19,20)
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410n/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)
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)
BDBM50413188
PNG
(CHEMBL458606)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)CC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C18H19N5O8S/c19-16-13-17(21-7-20-16)23(8-22-13)18-15(27)14(26)12(31-18)5-30-32(28,29)6-11(25)9-3-1-2-4-10(9)24/h1-4,7-8,12,14-15,18,24,26-27H,5-6H2,(H2,19,20,21)/t12-,14-,15-,18-/m1/s1
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3.30E+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)
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