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Compile Data Set for Download or QSAR

Found 32 hits Enz. Inhib. hit(s) with all data for entry = 50041653   
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)
BDBM50412833
PNG
(CHEMBL611772)
Show SMILES CCCCCCc1cn(nn1)-c1nc(N)c2ncn(C3OC(COS(=O)(=O)NC(=O)c4ccccc4O)C(O)C3O)c2n1
Show InChI InChI=1S/C25H31N9O8S/c1-2-3-4-5-8-14-11-34(32-30-14)25-28-21(26)18-22(29-25)33(13-27-18)24-20(37)19(36)17(42-24)12-41-43(39,40)31-23(38)15-9-6-7-10-16(15)35/h6-7,9-11,13,17,19-20,24,35-37H,2-5,8,12H2,1H3,(H,31,38)(H2,26,28,29)
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0.290n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange


J Med Chem 51: 7495-507 (2009)


Article DOI: 10.1021/jm8008037
BindingDB Entry DOI: 10.7270/Q2HH6M96
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412824
PNG
(CHEMBL611766)
Show SMILES Nc1nc(nc2n(cnc12)C1OC(COS(=O)(=O)NC(=O)c2ccccc2O)C(O)C1O)-n1cc(nn1)C1CCCCC1
Show InChI InChI=1S/C25H29N9O8S/c26-21-18-22(29-25(28-21)34-10-15(30-32-34)13-6-2-1-3-7-13)33(12-27-18)24-20(37)19(36)17(42-24)11-41-43(39,40)31-23(38)14-8-4-5-9-16(14)35/h4-5,8-10,12-13,17,19-20,24,35-37H,1-3,6-7,11H2,(H,31,38)(H2,26,28,29)
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0.320n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange


J Med Chem 51: 7495-507 (2009)


Article DOI: 10.1021/jm8008037
BindingDB Entry DOI: 10.7270/Q2HH6M96
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412832
PNG
(CHEMBL612049)
Show SMILES CCCCCCCc1cn(nn1)-c1nc(N)c2ncn(C3OC(COS(=O)(=O)NC(=O)c4ccccc4O)C(O)C3O)c2n1
Show InChI InChI=1S/C26H33N9O8S/c1-2-3-4-5-6-9-15-12-35(33-31-15)26-29-22(27)19-23(30-26)34(14-28-19)25-21(38)20(37)18(43-25)13-42-44(40,41)32-24(39)16-10-7-8-11-17(16)36/h7-8,10-12,14,18,20-21,25,36-38H,2-6,9,13H2,1H3,(H,32,39)(H2,27,29,30)
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0.410n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange


J Med Chem 51: 7495-507 (2009)


Article DOI: 10.1021/jm8008037
BindingDB Entry DOI: 10.7270/Q2HH6M96
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412826
PNG
(CHEMBL612048)
Show SMILES Nc1nc(nc2n(cnc12)C1OC(COS(=O)(=O)NC(=O)c2ccccc2O)C(O)C1O)-n1cc(nn1)C1CC1
Show InChI InChI=1S/C22H23N9O8S/c23-18-15-19(26-22(25-18)31-7-12(27-29-31)10-5-6-10)30(9-24-15)21-17(34)16(33)14(39-21)8-38-40(36,37)28-20(35)11-3-1-2-4-13(11)32/h1-4,7,9-10,14,16-17,21,32-34H,5-6,8H2,(H,28,35)(H2,23,25,26)
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0.460n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange


J Med Chem 51: 7495-507 (2009)


Article DOI: 10.1021/jm8008037
BindingDB Entry DOI: 10.7270/Q2HH6M96
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412819
PNG
(CHEMBL611785)
Show SMILES Cc1ccc(cc1)-c1cn(nn1)-c1nc(N)c2ncn(C3OC(COS(=O)(=O)NC(=O)c4ccccc4O)C(O)C3O)c2n1
Show InChI InChI=1S/C26H25N9O8S/c1-13-6-8-14(9-7-13)16-10-35(33-31-16)26-29-22(27)19-23(30-26)34(12-28-19)25-21(38)20(37)18(43-25)11-42-44(40,41)32-24(39)15-4-2-3-5-17(15)36/h2-10,12,18,20-21,25,36-38H,11H2,1H3,(H,32,39)(H2,27,29,30)
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0.480n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange


J Med Chem 51: 7495-507 (2009)


Article DOI: 10.1021/jm8008037
BindingDB Entry DOI: 10.7270/Q2HH6M96
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412825
PNG
(CHEMBL609105)
Show SMILES Nc1nc(nc2n(cnc12)C1OC(COS(=O)(=O)NC(=O)c2ccccc2O)C(O)C1O)-n1cc(nn1)C1CCCC1
Show InChI InChI=1S/C24H27N9O8S/c25-20-17-21(28-24(27-20)33-9-14(29-31-33)12-5-1-2-6-12)32(11-26-17)23-19(36)18(35)16(41-23)10-40-42(38,39)30-22(37)13-7-3-4-8-15(13)34/h3-4,7-9,11-12,16,18-19,23,34-36H,1-2,5-6,10H2,(H,30,37)(H2,25,27,28)
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0.540n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange


J Med Chem 51: 7495-507 (2009)


Article DOI: 10.1021/jm8008037
BindingDB Entry DOI: 10.7270/Q2HH6M96
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412848
PNG
(CHEMBL612052)
Show SMILES Nc1nc(nc2n(cnc12)C1OC(COS(=O)(=O)NC(=O)c2ccccc2O)C(O)C1O)-n1cc(nn1)-c1cccc(O)c1
Show InChI InChI=1S/C25H23N9O9S/c26-21-18-22(29-25(28-21)34-9-15(30-32-34)12-4-3-5-13(35)8-12)33(11-27-18)24-20(38)19(37)17(43-24)10-42-44(40,41)31-23(39)14-6-1-2-7-16(14)36/h1-9,11,17,19-20,24,35-38H,10H2,(H,31,39)(H2,26,28,29)
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0.570n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange


J Med Chem 51: 7495-507 (2009)


Article DOI: 10.1021/jm8008037
BindingDB Entry DOI: 10.7270/Q2HH6M96
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412821
PNG
(CHEMBL608839)
Show SMILES Cc1ccccc1-c1cn(nn1)-c1nc(N)c2ncn(C3OC(COS(=O)(=O)NC(=O)c4ccccc4O)C(O)C3O)c2n1
Show InChI InChI=1S/C26H25N9O8S/c1-13-6-2-3-7-14(13)16-10-35(33-31-16)26-29-22(27)19-23(30-26)34(12-28-19)25-21(38)20(37)18(43-25)11-42-44(40,41)32-24(39)15-8-4-5-9-17(15)36/h2-10,12,18,20-21,25,36-38H,11H2,1H3,(H,32,39)(H2,27,29,30)
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0.590n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange


J Med Chem 51: 7495-507 (2009)


Article DOI: 10.1021/jm8008037
BindingDB Entry DOI: 10.7270/Q2HH6M96
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412841
PNG
(CHEMBL611782)
Show SMILES Nc1nc(nc2n(cnc12)C1OC(COS(=O)(=O)NC(=O)c2ccccc2O)C(O)C1O)-n1cc(nn1)-c1ccc(O)cc1
Show InChI InChI=1S/C25H23N9O9S/c26-21-18-22(29-25(28-21)34-9-15(30-32-34)12-5-7-13(35)8-6-12)33(11-27-18)24-20(38)19(37)17(43-24)10-42-44(40,41)31-23(39)14-3-1-2-4-16(14)36/h1-9,11,17,19-20,24,35-38H,10H2,(H,31,39)(H2,26,28,29)
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0.610n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange


J Med Chem 51: 7495-507 (2009)


Article DOI: 10.1021/jm8008037
BindingDB Entry DOI: 10.7270/Q2HH6M96
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412834
PNG
(CHEMBL611784)
Show SMILES CCCCCc1cn(nn1)-c1nc(N)c2ncn(C3OC(COS(=O)(=O)NC(=O)c4ccccc4O)C(O)C3O)c2n1
Show InChI InChI=1S/C24H29N9O8S/c1-2-3-4-7-13-10-33(31-29-13)24-27-20(25)17-21(28-24)32(12-26-17)23-19(36)18(35)16(41-23)11-40-42(38,39)30-22(37)14-8-5-6-9-15(14)34/h5-6,8-10,12,16,18-19,23,34-36H,2-4,7,11H2,1H3,(H,30,37)(H2,25,27,28)
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0.610n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange


J Med Chem 51: 7495-507 (2009)


Article DOI: 10.1021/jm8008037
BindingDB Entry DOI: 10.7270/Q2HH6M96
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412847
PNG
(CHEMBL611775)
Show SMILES Nc1cccc(c1)-c1cn(nn1)-c1nc(N)c2ncn(C3OC(COS(=O)(=O)NC(=O)c4ccccc4O)C(O)C3O)c2n1
Show InChI InChI=1S/C25H24N10O8S/c26-13-5-3-4-12(8-13)15-9-35(33-31-15)25-29-21(27)18-22(30-25)34(11-28-18)24-20(38)19(37)17(43-24)10-42-44(40,41)32-23(39)14-6-1-2-7-16(14)36/h1-9,11,17,19-20,24,36-38H,10,26H2,(H,32,39)(H2,27,29,30)
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0.630n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange


J Med Chem 51: 7495-507 (2009)


Article DOI: 10.1021/jm8008037
BindingDB Entry DOI: 10.7270/Q2HH6M96
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412818
PNG
(CHEMBL609101)
Show SMILES Nc1ccccc1-c1cn(nn1)-c1nc(N)c2ncn(C3OC(COS(=O)(=O)NC(=O)c4ccccc4O)C(O)C3O)c2n1
Show InChI InChI=1S/C25H24N10O8S/c26-14-7-3-1-5-12(14)15-9-35(33-31-15)25-29-21(27)18-22(30-25)34(11-28-18)24-20(38)19(37)17(43-24)10-42-44(40,41)32-23(39)13-6-2-4-8-16(13)36/h1-9,11,17,19-20,24,36-38H,10,26H2,(H,32,39)(H2,27,29,30)
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0.770n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange


J Med Chem 51: 7495-507 (2009)


Article DOI: 10.1021/jm8008037
BindingDB Entry DOI: 10.7270/Q2HH6M96
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412844
PNG
(CHEMBL611780)
Show SMILES Nc1nc(nc2n(cnc12)C1OC(COS(=O)(=O)NC(=O)c2ccccc2O)C(O)C1O)-n1cc(nn1)-c1cccnc1
Show InChI InChI=1S/C24H22N10O8S/c25-20-17-21(29-24(28-20)34-9-14(30-32-34)12-4-3-7-26-8-12)33(11-27-17)23-19(37)18(36)16(42-23)10-41-43(39,40)31-22(38)13-5-1-2-6-15(13)35/h1-9,11,16,18-19,23,35-37H,10H2,(H,31,38)(H2,25,28,29)
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0.860n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange


J Med Chem 51: 7495-507 (2009)


Article DOI: 10.1021/jm8008037
BindingDB Entry DOI: 10.7270/Q2HH6M96
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412846
PNG
(CHEMBL612041)
Show SMILES Nc1ccc(cc1)-c1cn(nn1)-c1nc(N)c2ncn(C3OC(COS(=O)(=O)NC(=O)c4ccccc4O)C(O)C3O)c2n1
Show InChI InChI=1S/C25H24N10O8S/c26-13-7-5-12(6-8-13)15-9-35(33-31-15)25-29-21(27)18-22(30-25)34(11-28-18)24-20(38)19(37)17(43-24)10-42-44(40,41)32-23(39)14-3-1-2-4-16(14)36/h1-9,11,17,19-20,24,36-38H,10,26H2,(H,32,39)(H2,27,29,30)
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0.880n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange


J Med Chem 51: 7495-507 (2009)


Article DOI: 10.1021/jm8008037
BindingDB Entry DOI: 10.7270/Q2HH6M96
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412839
PNG
(CHEMBL611774)
Show SMILES Nc1nc(nc2n(cnc12)C1OC(COS(=O)(=O)NC(=O)c2ccccc2O)C(O)C1O)-n1cc(CO)nn1
Show InChI InChI=1S/C20H21N9O9S/c21-16-13-17(24-20(23-16)29-5-9(6-30)25-27-29)28(8-22-13)19-15(33)14(32)12(38-19)7-37-39(35,36)26-18(34)10-3-1-2-4-11(10)31/h1-5,8,12,14-15,19,30-33H,6-7H2,(H,26,34)(H2,21,23,24)
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0.900n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange


J Med Chem 51: 7495-507 (2009)


Article DOI: 10.1021/jm8008037
BindingDB Entry DOI: 10.7270/Q2HH6M96
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412845
PNG
(CHEMBL611783)
Show SMILES Nc1nc(nc2n(cnc12)C1OC(COS(=O)(=O)NC(=O)c2ccccc2O)C(O)C1O)-n1cc(nn1)-c1ccccn1
Show InChI InChI=1S/C24H22N10O8S/c25-20-17-21(29-24(28-20)34-9-14(30-32-34)13-6-3-4-8-26-13)33(11-27-17)23-19(37)18(36)16(42-23)10-41-43(39,40)31-22(38)12-5-1-2-7-15(12)35/h1-9,11,16,18-19,23,35-37H,10H2,(H,31,38)(H2,25,28,29)
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0.950n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange


J Med Chem 51: 7495-507 (2009)


Article DOI: 10.1021/jm8008037
BindingDB Entry DOI: 10.7270/Q2HH6M96
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412820
PNG
(CHEMBL608842)
Show SMILES Cc1cccc(c1)-c1cn(nn1)-c1nc(N)c2ncn(C3OC(COS(=O)(=O)NC(=O)c4ccccc4O)C(O)C3O)c2n1
Show InChI InChI=1S/C26H25N9O8S/c1-13-5-4-6-14(9-13)16-10-35(33-31-16)26-29-22(27)19-23(30-26)34(12-28-19)25-21(38)20(37)18(43-25)11-42-44(40,41)32-24(39)15-7-2-3-8-17(15)36/h2-10,12,18,20-21,25,36-38H,11H2,1H3,(H,32,39)(H2,27,29,30)
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0.950n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange


J Med Chem 51: 7495-507 (2009)


Article DOI: 10.1021/jm8008037
BindingDB Entry DOI: 10.7270/Q2HH6M96
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412827
PNG
(CHEMBL611767)
Show SMILES CC(C)(C)c1cn(nn1)-c1nc(N)c2ncn(C3OC(COS(=O)(=O)NC(=O)c4ccccc4O)C(O)C3O)c2n1
Show InChI InChI=1S/C23H27N9O8S/c1-23(2,3)14-8-32(30-28-14)22-26-18(24)15-19(27-22)31(10-25-15)21-17(35)16(34)13(40-21)9-39-41(37,38)29-20(36)11-6-4-5-7-12(11)33/h4-8,10,13,16-17,21,33-35H,9H2,1-3H3,(H,29,36)(H2,24,26,27)
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0.960n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange


J Med Chem 51: 7495-507 (2009)


Article DOI: 10.1021/jm8008037
BindingDB Entry DOI: 10.7270/Q2HH6M96
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412842
PNG
(CHEMBL612040)
Show SMILES Nc1nc(nc2n(cnc12)C1OC(COS(=O)(=O)NC(=O)c2ccccc2O)C(O)C1O)-n1cc(nn1)-c1ccccc1O
Show InChI InChI=1S/C25H23N9O9S/c26-21-18-22(29-25(28-21)34-9-14(30-32-34)12-5-1-3-7-15(12)35)33(11-27-18)24-20(38)19(37)17(43-24)10-42-44(40,41)31-23(39)13-6-2-4-8-16(13)36/h1-9,11,17,19-20,24,35-38H,10H2,(H,31,39)(H2,26,28,29)
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1.10n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange


J Med Chem 51: 7495-507 (2009)


Article DOI: 10.1021/jm8008037
BindingDB Entry DOI: 10.7270/Q2HH6M96
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412831
PNG
(CHEMBL612037)
Show SMILES CCCCCCCCc1cn(nn1)-c1nc(N)c2ncn(C3OC(COS(=O)(=O)NC(=O)c4ccccc4O)C(O)C3O)c2n1
Show InChI InChI=1S/C27H35N9O8S/c1-2-3-4-5-6-7-10-16-13-36(34-32-16)27-30-23(28)20-24(31-27)35(15-29-20)26-22(39)21(38)19(44-26)14-43-45(41,42)33-25(40)17-11-8-9-12-18(17)37/h8-9,11-13,15,19,21-22,26,37-39H,2-7,10,14H2,1H3,(H,33,40)(H2,28,30,31)
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1.30n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange


J Med Chem 51: 7495-507 (2009)


Article DOI: 10.1021/jm8008037
BindingDB Entry DOI: 10.7270/Q2HH6M96
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412828
PNG
(CHEMBL608843)
Show SMILES CC(C)Cc1cn(nn1)-c1nc(N)c2ncn(C3OC(COS(=O)(=O)NC(=O)c4ccccc4O)C(O)C3O)c2n1
Show InChI InChI=1S/C23H27N9O8S/c1-11(2)7-12-8-32(30-28-12)23-26-19(24)16-20(27-23)31(10-25-16)22-18(35)17(34)15(40-22)9-39-41(37,38)29-21(36)13-5-3-4-6-14(13)33/h3-6,8,10-11,15,17-18,22,33-35H,7,9H2,1-2H3,(H,29,36)(H2,24,26,27)
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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 MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange


J Med Chem 51: 7495-507 (2009)


Article DOI: 10.1021/jm8008037
BindingDB Entry DOI: 10.7270/Q2HH6M96
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412823
PNG
(CHEMBL612057)
Show SMILES Nc1nc(nc2n(cnc12)C1OC(COS(=O)(=O)NC(=O)c2ccccc2O)C(O)C1O)-n1cc(nn1)C1=CCCCC1
Show InChI InChI=1S/C25H27N9O8S/c26-21-18-22(29-25(28-21)34-10-15(30-32-34)13-6-2-1-3-7-13)33(12-27-18)24-20(37)19(36)17(42-24)11-41-43(39,40)31-23(38)14-8-4-5-9-16(14)35/h4-6,8-10,12,17,19-20,24,35-37H,1-3,7,11H2,(H,31,38)(H2,26,28,29)
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1.5n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange


J Med Chem 51: 7495-507 (2009)


Article DOI: 10.1021/jm8008037
BindingDB Entry DOI: 10.7270/Q2HH6M96
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412843
PNG
(CHEMBL609100)
Show SMILES Nc1nc(nc2n(cnc12)C1OC(COS(=O)(=O)NC(=O)c2ccccc2O)C(O)C1O)-n1cc(nn1)-c1ccncc1
Show InChI InChI=1S/C24H22N10O8S/c25-20-17-21(29-24(28-20)34-9-14(30-32-34)12-5-7-26-8-6-12)33(11-27-17)23-19(37)18(36)16(42-23)10-41-43(39,40)31-22(38)13-3-1-2-4-15(13)35/h1-9,11,16,18-19,23,35-37H,10H2,(H,31,38)(H2,25,28,29)
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1.5n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange


J Med Chem 51: 7495-507 (2009)


Article DOI: 10.1021/jm8008037
BindingDB Entry DOI: 10.7270/Q2HH6M96
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412836
PNG
(CHEMBL608840)
Show SMILES CCCc1cn(nn1)-c1nc(N)c2ncn(C3OC(COS(=O)(=O)NC(=O)c4ccccc4O)C(O)C3O)c2n1
Show InChI InChI=1S/C22H25N9O8S/c1-2-5-11-8-31(29-27-11)22-25-18(23)15-19(26-22)30(10-24-15)21-17(34)16(33)14(39-21)9-38-40(36,37)28-20(35)12-6-3-4-7-13(12)32/h3-4,6-8,10,14,16-17,21,32-34H,2,5,9H2,1H3,(H,28,35)(H2,23,25,26)
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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 MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange


J Med Chem 51: 7495-507 (2009)


Article DOI: 10.1021/jm8008037
BindingDB Entry DOI: 10.7270/Q2HH6M96
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412835
PNG
(CHEMBL612051)
Show SMILES CCCCc1cn(nn1)-c1nc(N)c2ncn(C3OC(COS(=O)(=O)NC(=O)c4ccccc4O)C(O)C3O)c2n1
Show InChI InChI=1S/C23H27N9O8S/c1-2-3-6-12-9-32(30-28-12)23-26-19(24)16-20(27-23)31(11-25-16)22-18(35)17(34)15(40-22)10-39-41(37,38)29-21(36)13-7-4-5-8-14(13)33/h4-5,7-9,11,15,17-18,22,33-35H,2-3,6,10H2,1H3,(H,29,36)(H2,24,26,27)
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1.90n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange


J Med Chem 51: 7495-507 (2009)


Article DOI: 10.1021/jm8008037
BindingDB Entry DOI: 10.7270/Q2HH6M96
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412829
PNG
(CHEMBL612044)
Show SMILES CCCCCCCCCCCCc1cn(nn1)-c1nc(N)c2ncn(C3OC(COS(=O)(=O)NC(=O)c4ccccc4O)C(O)C3O)c2n1
Show InChI InChI=1S/C31H43N9O8S/c1-2-3-4-5-6-7-8-9-10-11-14-20-17-40(38-36-20)31-34-27(32)24-28(35-31)39(19-33-24)30-26(43)25(42)23(48-30)18-47-49(45,46)37-29(44)21-15-12-13-16-22(21)41/h12-13,15-17,19,23,25-26,30,41-43H,2-11,14,18H2,1H3,(H,37,44)(H2,32,34,35)
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2.70n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange


J Med Chem 51: 7495-507 (2009)


Article DOI: 10.1021/jm8008037
BindingDB Entry DOI: 10.7270/Q2HH6M96
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412838
PNG
(CHEMBL608838)
Show SMILES COC(=O)c1cn(nn1)-c1nc(N)c2ncn(C3OC(COS(=O)(=O)NC(=O)c4ccccc4O)C(O)C3O)c2n1
Show InChI InChI=1S/C21H21N9O10S/c1-38-20(35)10-6-30(28-26-10)21-24-16(22)13-17(25-21)29(8-23-13)19-15(33)14(32)12(40-19)7-39-41(36,37)27-18(34)9-4-2-3-5-11(9)31/h2-6,8,12,14-15,19,31-33H,7H2,1H3,(H,27,34)(H2,22,24,25)
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3.10n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange


J Med Chem 51: 7495-507 (2009)


Article DOI: 10.1021/jm8008037
BindingDB Entry DOI: 10.7270/Q2HH6M96
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412822
PNG
(CHEMBL611776)
Show SMILES Nc1nc(nc2n(cnc12)C1OC(COS(=O)(=O)NC(=O)c2ccccc2O)C(O)C1O)-n1cc(nn1)-c1ccccc1
Show InChI InChI=1S/C25H23N9O8S/c26-21-18-22(29-25(28-21)34-10-15(30-32-34)13-6-2-1-3-7-13)33(12-27-18)24-20(37)19(36)17(42-24)11-41-43(39,40)31-23(38)14-8-4-5-9-16(14)35/h1-10,12,17,19-20,24,35-37H,11H2,(H,31,38)(H2,26,28,29)
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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 expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange


J Med Chem 51: 7495-507 (2009)


Article DOI: 10.1021/jm8008037
BindingDB Entry DOI: 10.7270/Q2HH6M96
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412837
PNG
(CHEMBL609103)
Show SMILES CCOC(=O)c1cn(nn1)-c1nc(N)c2ncn(C3OC(COS(=O)(=O)NC(=O)c4ccccc4O)C(O)C3O)c2n1
Show InChI InChI=1S/C22H23N9O10S/c1-2-39-21(36)11-7-31(29-27-11)22-25-17(23)14-18(26-22)30(9-24-14)20-16(34)15(33)13(41-20)8-40-42(37,38)28-19(35)10-5-3-4-6-12(10)32/h3-7,9,13,15-16,20,32-34H,2,8H2,1H3,(H,28,35)(H2,23,25,26)
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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 expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange


J Med Chem 51: 7495-507 (2009)


Article DOI: 10.1021/jm8008037
BindingDB Entry DOI: 10.7270/Q2HH6M96
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412830
PNG
(CHEMBL612042)
Show SMILES CCCCCCCCCCc1cn(nn1)-c1nc(N)c2ncn(C3OC(COS(=O)(=O)NC(=O)c4ccccc4O)C(O)C3O)c2n1
Show InChI InChI=1S/C29H39N9O8S/c1-2-3-4-5-6-7-8-9-12-18-15-38(36-34-18)29-32-25(30)22-26(33-29)37(17-31-22)28-24(41)23(40)21(46-28)16-45-47(43,44)35-27(42)19-13-10-11-14-20(19)39/h10-11,13-15,17,21,23-24,28,39-41H,2-9,12,16H2,1H3,(H,35,42)(H2,30,32,33)
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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 MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange


J Med Chem 51: 7495-507 (2009)


Article DOI: 10.1021/jm8008037
BindingDB Entry DOI: 10.7270/Q2HH6M96
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412840
PNG
(CHEMBL612046)
Show SMILES Nc1nc(N=[N+]=[N-])nc2n(cnc12)C1OC(COS(=O)(=O)NC(=O)c2ccccc2O)C(O)C1O
Show InChI InChI=1S/C17H17N9O8S/c18-13-10-14(22-17(21-13)23-25-19)26(6-20-10)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)(H2,18,21,22)
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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 MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange


J Med Chem 51: 7495-507 (2009)


Article DOI: 10.1021/jm8008037
BindingDB Entry DOI: 10.7270/Q2HH6M96
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50324670
PNG
(((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihyd...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
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)/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 expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange


J Med Chem 51: 7495-507 (2009)


Article DOI: 10.1021/jm8008037
BindingDB Entry DOI: 10.7270/Q2HH6M96
More data for this
Ligand-Target Pair