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56 similar compounds to monomer 50324670

Compile data set for download or QSAR
Wt: 403.3
BDBM18138Purchase		Wt: 541.5
BDBM50244934		Wt: 462.4
BDBM50400280		Wt: 466.4
BDBM50411234		Wt: 450.4
BDBM50411235
Wt: 450.4
BDBM50411241		Wt: 617.6
BDBM50412360		Wt: 617.6
BDBM50412361		Wt: 617.6
BDBM50412362		Wt: 557.5
BDBM50412363
Wt: 592.3
BDBM50412364		Wt: 481.4
BDBM50412365		Wt: 507.4
BDBM50412366		Wt: 545.3
BDBM50412367		Wt: 555.5
BDBM50412368
Displayed 1 to 15 (of 56 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 16 hits for monomerid = 18138,50244934,50400280,50411234,50411235,50411241,50412360,50412361,50412362,50412363,50412364,50412365,50412366,50412367,50412368   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50
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)		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)		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)		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)		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)		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
tRNA synthetase (GlyRS)


(Bombyx mori)		BDBM18138
PNG
(2-amino-1-[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-...)
Show SMILES NCC(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H17N7O7S/c13-1-6(20)18-27(23,24)25-2-5-8(21)9(22)12(26-5)19-4-17-7-10(14)15-3-16-11(7)19/h3-5,8-9,12,21-22H,1-2,13H2,(H,18,20)(H2,14,15,16)/t5-,8-,9-,12-/m1/s1
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 50 -9.95 2.00E+3 270n/an/an/a7.525



Medical College of Ohio



Assay Description
Aminoacyl-tRNA synthetase assays were measuring the incorporation of [14C] amino acid into tRNA.

Biochemistry 42: 5333-40 (2003)


Article DOI: 10.1021/bi030031h
BindingDB Entry DOI: 10.7270/Q2HQ3X6H
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50400280
PNG
(CHEMBL2181058)
Show SMILES COCCC(O)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C15H22N6O9S/c1-28-3-2-7(22)14(25)20-31(26,27)29-4-8-10(23)11(24)15(30-8)21-6-19-9-12(16)17-5-18-13(9)21/h5-8,10-11,15,22-24H,2-4H2,1H3,(H,20,25)(H2,16,17,18)/t7?,8-,10-,11-,15-/m1/s1
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 300n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis Pantothenate synthetase

J Med Chem 54: 915-29 (2011)


Article DOI: 10.1021/jm101121s
BindingDB Entry DOI: 10.7270/Q2NS0W23
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)		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

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 18138,50244934,50400280,50411234,50411235,50411241,50412360,50412361,50412362,50412363,50412364,50412365,50412366,50412367,50412368
Cell (A)Syringe (B)Cell
Links		Syringe
Links		Cell + Syr
Links		ΔG°
kcal/mole		-TΔS°
kcal/mole		ΔH°
kcal/mole		log KpHTemp
°C
tRNA synthetase (GlyRS)

(Bombyx mori)		BDBM18138
JPEG
(2-amino-1-[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-...)		GoogleScholar
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-8.9335.6-44.76.577.2024.9



Medical College of Ohio





Biochemistry 42: 5333-40 (2003)