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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 233.2
BDBM50329082
Wt: 233.2
BDBM50329083
Purchase
Wt: 237.1
BDBM50329084
Wt: 253.6
BDBM50329085
Purchase
Wt: 264.1
BDBM50329086
Wt: 311.3
BDBM50329087
Wt: 233.2
BDBM50329088
Wt: 237.1
BDBM50329089
Wt: 253.6
BDBM50329090
Wt: 264.1
BDBM50329091
Wt: 218.2
BDBM50329092
Purchase
Wt: 235.2
BDBM50329093
Wt: 219.1
BDBM50329094
Purchase
Wt: 315.3
BDBM50382344
Purchase
Wt: 297.3
BDBM50382354
Purchase
Displayed 1 to 15 (of 31 total )  |  Next  |  Last  >>

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

Found 23 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
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50329094
PNG
((Z)-methyl 2-(2-oxo-2H-benzo[b][1,4]oxazin-3(4H)-y...)
Show SMILES COC(=O)Cc1nc2ccccc2oc1=O
Show InChI InChI=1S/C11H9NO4/c1-15-10(13)6-8-11(14)16-9-5-3-2-4-7(9)12-8/h2-5H,6H2,1H3
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Article
PubMed
9.10E+3n/an/an/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3)


Bioorg Med Chem Lett 20: 6306-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.076
BindingDB Entry DOI: 10.7270/Q2M045PR
More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50329084
PNG
((Z)-methyl 2-(6-fluoro-2-oxo-2H-benzo[b][1,4]oxazi...)
Show SMILES COC(=O)Cc1nc2cc(F)ccc2oc1=O
Show InChI InChI=1S/C11H8FNO4/c1-16-10(14)5-8-11(15)17-9-3-2-6(12)4-7(9)13-8/h2-4H,5H2,1H3
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1.01E+4n/an/an/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as inhibition of enzyme-substrate com...


Bioorg Med Chem Lett 20: 6306-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.076
BindingDB Entry DOI: 10.7270/Q2M045PR
More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50329084
PNG
((Z)-methyl 2-(6-fluoro-2-oxo-2H-benzo[b][1,4]oxazi...)
Show SMILES COC(=O)Cc1nc2cc(F)ccc2oc1=O
Show InChI InChI=1S/C11H8FNO4/c1-16-10(14)5-8-11(15)17-9-3-2-6(12)4-7(9)13-8/h2-4H,5H2,1H3
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1.15E+4n/an/an/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3)


Bioorg Med Chem Lett 20: 6306-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.076
BindingDB Entry DOI: 10.7270/Q2M045PR
More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50329085
PNG
((Z)-methyl 2-(6-chloro-2-oxo-2H-benzo[b][1,4]oxazi...)
Show SMILES COC(=O)Cc1nc2cc(Cl)ccc2oc1=O
Show InChI InChI=1S/C11H8ClNO4/c1-16-10(14)5-8-11(15)17-9-3-2-6(12)4-7(9)13-8/h2-4H,5H2,1H3
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1.85E+4n/an/an/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as inhibition of enzyme-substrate com...


Bioorg Med Chem Lett 20: 6306-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.076
BindingDB Entry DOI: 10.7270/Q2M045PR
More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50329085
PNG
((Z)-methyl 2-(6-chloro-2-oxo-2H-benzo[b][1,4]oxazi...)
Show SMILES COC(=O)Cc1nc2cc(Cl)ccc2oc1=O
Show InChI InChI=1S/C11H8ClNO4/c1-16-10(14)5-8-11(15)17-9-3-2-6(12)4-7(9)13-8/h2-4H,5H2,1H3
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2.25E+4n/an/an/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3)


Bioorg Med Chem Lett 20: 6306-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.076
BindingDB Entry DOI: 10.7270/Q2M045PR
More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50329094
PNG
((Z)-methyl 2-(2-oxo-2H-benzo[b][1,4]oxazin-3(4H)-y...)
Show SMILES COC(=O)Cc1nc2ccccc2oc1=O
Show InChI InChI=1S/C11H9NO4/c1-15-10(13)6-8-11(14)16-9-5-3-2-4-7(9)12-8/h2-5H,6H2,1H3
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6.70E+4n/an/an/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as inhibition of enzyme-substrate com...


Bioorg Med Chem Lett 20: 6306-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.076
BindingDB Entry DOI: 10.7270/Q2M045PR
More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50329094
PNG
((Z)-methyl 2-(2-oxo-2H-benzo[b][1,4]oxazin-3(4H)-y...)
Show SMILES COC(=O)Cc1nc2ccccc2oc1=O
Show InChI InChI=1S/C11H9NO4/c1-15-10(13)6-8-11(14)16-9-5-3-2-4-7(9)12-8/h2-5H,6H2,1H3
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n/an/a 1.00E+4n/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) by double-reciprocal plot analysis


Bioorg Med Chem Lett 20: 6306-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.076
BindingDB Entry DOI: 10.7270/Q2M045PR
More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50382344
PNG
(CHEMBL2024254)
Show SMILES C[C@H](NC(CC(=O)c1ccc(F)cc1)C(O)=O)c1ccccc1
Show InChI InChI=1S/C18H18FNO3/c1-12(13-5-3-2-4-6-13)20-16(18(22)23)11-17(21)14-7-9-15(19)10-8-14/h2-10,12,16,20H,11H2,1H3,(H,22,23)/t12-,16?/m0/s1
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n/an/a 1.44E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as formation of DHNA-CoA from OSB-CoA by enzyme coupl...


ACS Med Chem Lett 2: 818-823 (2011)


Article DOI: 10.1021/ml200141e
BindingDB Entry DOI: 10.7270/Q2B56KRM
More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50329087
PNG
((Z)-methyl 2-(6-(ethylsulfonyl)-2-oxo-2H-benzo[b][...)
Show SMILES CCS(=O)(=O)c1ccc2oc(=O)c(CC(=O)OC)nc2c1
Show InChI InChI=1S/C13H13NO6S/c1-3-21(17,18)8-4-5-11-9(6-8)14-10(13(16)20-11)7-12(15)19-2/h4-6H,3,7H2,1-2H3
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n/an/a 1.79E+4n/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) by double-reciprocal plot analysis


Bioorg Med Chem Lett 20: 6306-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.076
BindingDB Entry DOI: 10.7270/Q2M045PR
More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50329088
PNG
((Z)-methyl 2-(7-methyl-2-oxo-2H-benzo[b][1,4]oxazi...)
Show SMILES COC(=O)Cc1nc2ccc(C)cc2oc1=O
Show InChI InChI=1S/C12H11NO4/c1-7-3-4-8-10(5-7)17-12(15)9(13-8)6-11(14)16-2/h3-5H,6H2,1-2H3
PDB
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PubMed
n/an/a 1.82E+4n/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) by double-reciprocal plot analysis


Bioorg Med Chem Lett 20: 6306-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.076
BindingDB Entry DOI: 10.7270/Q2M045PR
More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50329091
PNG
((Z)-methyl 2-(7-nitro-2-oxo-2H-benzo[b][1,4]oxazin...)
Show SMILES COC(=O)Cc1nc2ccc(cc2oc1=O)[N+]([O-])=O
Show InChI InChI=1S/C11H8N2O6/c1-18-10(14)5-8-11(15)19-9-4-6(13(16)17)2-3-7(9)12-8/h2-4H,5H2,1H3
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n/an/a 2.03E+4n/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) by double-reciprocal plot analysis


Bioorg Med Chem Lett 20: 6306-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.076
BindingDB Entry DOI: 10.7270/Q2M045PR
More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50329083
PNG
((Z)-methyl 2-(6-methyl-2-oxo-2H-benzo[b][1,4]oxazi...)
Show SMILES COC(=O)Cc1nc2cc(C)ccc2oc1=O
Show InChI InChI=1S/C12H11NO4/c1-7-3-4-10-8(5-7)13-9(12(15)17-10)6-11(14)16-2/h3-5H,6H2,1-2H3
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n/an/a 2.31E+4n/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) by double-reciprocal plot analysis


Bioorg Med Chem Lett 20: 6306-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.076
BindingDB Entry DOI: 10.7270/Q2M045PR
More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50329082
PNG
((Z)-methyl 2-(5-methyl-2-oxo-2H-benzo[b][1,4]oxazi...)
Show SMILES COC(=O)Cc1nc2c(C)cccc2oc1=O
Show InChI InChI=1S/C12H11NO4/c1-7-4-3-5-9-11(7)13-8(12(15)17-9)6-10(14)16-2/h3-5H,6H2,1-2H3
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n/an/a 2.41E+4n/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) by double-reciprocal plot analysis


Bioorg Med Chem Lett 20: 6306-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.076
BindingDB Entry DOI: 10.7270/Q2M045PR
More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50329084
PNG
((Z)-methyl 2-(6-fluoro-2-oxo-2H-benzo[b][1,4]oxazi...)
Show SMILES COC(=O)Cc1nc2cc(F)ccc2oc1=O
Show InChI InChI=1S/C11H8FNO4/c1-16-10(14)5-8-11(15)17-9-3-2-6(12)4-7(9)13-8/h2-4H,5H2,1H3
PDB
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Article
PubMed
n/an/a 2.70E+4n/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) by double-reciprocal plot analysis


Bioorg Med Chem Lett 20: 6306-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.076
BindingDB Entry DOI: 10.7270/Q2M045PR
More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50329086
PNG
((Z)-methyl 2-(6-nitro-2-oxo-2H-benzo[b][1,4]oxazin...)
Show SMILES COC(=O)Cc1nc2cc(ccc2oc1=O)[N+]([O-])=O
Show InChI InChI=1S/C11H8N2O6/c1-18-10(14)5-8-11(15)19-9-3-2-6(13(16)17)4-7(9)12-8/h2-4H,5H2,1H3
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n/an/a 2.82E+4n/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) by double-reciprocal plot analysis


Bioorg Med Chem Lett 20: 6306-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.076
BindingDB Entry DOI: 10.7270/Q2M045PR
More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50329089
PNG
((Z)-methyl 2-(7-fluoro-2-oxo-2H-benzo[b][1,4]oxazi...)
Show SMILES COC(=O)Cc1nc2ccc(F)cc2oc1=O
Show InChI InChI=1S/C11H8FNO4/c1-16-10(14)5-8-11(15)17-9-4-6(12)2-3-7(9)13-8/h2-4H,5H2,1H3
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n/an/a 3.00E+4n/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) by double-reciprocal plot analysis


Bioorg Med Chem Lett 20: 6306-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.076
BindingDB Entry DOI: 10.7270/Q2M045PR
More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50329090
PNG
((Z)-methyl 2-(7-chloro-2-oxo-2H-benzo[b][1,4]oxazi...)
Show SMILES COC(=O)Cc1nc2ccc(Cl)cc2oc1=O
Show InChI InChI=1S/C11H8ClNO4/c1-16-10(14)5-8-11(15)17-9-4-6(12)2-3-7(9)13-8/h2-4H,5H2,1H3
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n/an/a 3.57E+4n/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) by double-reciprocal plot analysis


Bioorg Med Chem Lett 20: 6306-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.076
BindingDB Entry DOI: 10.7270/Q2M045PR
More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50329085
PNG
((Z)-methyl 2-(6-chloro-2-oxo-2H-benzo[b][1,4]oxazi...)
Show SMILES COC(=O)Cc1nc2cc(Cl)ccc2oc1=O
Show InChI InChI=1S/C11H8ClNO4/c1-16-10(14)5-8-11(15)17-9-3-2-6(12)4-7(9)13-8/h2-4H,5H2,1H3
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n/an/a 4.63E+4n/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) by double-reciprocal plot analysis


Bioorg Med Chem Lett 20: 6306-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.076
BindingDB Entry DOI: 10.7270/Q2M045PR
More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50382354
PNG
(CHEMBL2024253)
Show SMILES C[C@H](NC(CC(=O)c1ccccc1)C(O)=O)c1ccccc1
Show InChI InChI=1S/C18H19NO3/c1-13(14-8-4-2-5-9-14)19-16(18(21)22)12-17(20)15-10-6-3-7-11-15/h2-11,13,16,19H,12H2,1H3,(H,21,22)/t13-,16?/m0/s1
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n/an/a 5.27E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as formation of DHNA-CoA from OSB-CoA by enzyme coupl...


ACS Med Chem Lett 2: 818-823 (2011)


Article DOI: 10.1021/ml200141e
BindingDB Entry DOI: 10.7270/Q2B56KRM
More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50382354
PNG
(CHEMBL2024253)
Show SMILES C[C@H](NC(CC(=O)c1ccccc1)C(O)=O)c1ccccc1
Show InChI InChI=1S/C18H19NO3/c1-13(14-8-4-2-5-9-14)19-16(18(21)22)12-17(20)15-10-6-3-7-11-15/h2-11,13,16,19H,12H2,1H3,(H,21,22)/t13-,16?/m0/s1
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n/an/a>1.20E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as formation of DHNA-CoA from OSB-CoA by enzyme coupl...


ACS Med Chem Lett 2: 818-823 (2011)


Article DOI: 10.1021/ml200141e
BindingDB Entry DOI: 10.7270/Q2B56KRM
More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50382344
PNG
(CHEMBL2024254)
Show SMILES C[C@H](NC(CC(=O)c1ccc(F)cc1)C(O)=O)c1ccccc1
Show InChI InChI=1S/C18H18FNO3/c1-12(13-5-3-2-4-6-13)20-16(18(22)23)11-17(21)14-7-9-15(19)10-8-14/h2-10,12,16,20H,11H2,1H3,(H,22,23)/t12-,16?/m0/s1
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Article
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n/an/a>1.20E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as formation of DHNA-CoA from OSB-CoA by enzyme coupl...


ACS Med Chem Lett 2: 818-823 (2011)


Article DOI: 10.1021/ml200141e
BindingDB Entry DOI: 10.7270/Q2B56KRM
More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50329092
PNG
((Z)-methyl 2-(3-oxo-3,4-dihydroquinoxalin-2(1H)-yl...)
Show SMILES COC(=O)Cc1nc2ccccc2[nH]c1=O
Show InChI InChI=1S/C11H10N2O3/c1-16-10(14)6-9-11(15)13-8-5-3-2-4-7(8)12-9/h2-5H,6H2,1H3,(H,13,15)
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n/an/a>1.22E+5n/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) by double-reciprocal plot analysis


Bioorg Med Chem Lett 20: 6306-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.076
BindingDB Entry DOI: 10.7270/Q2M045PR
More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50329093
PNG
((Z)-methyl 2-(2-oxo-2H-benzo[b][1,4]thiazin-3(4H)-...)
Show SMILES COC(=O)Cc1nc2ccccc2sc1=O
Show InChI InChI=1S/C11H9NO3S/c1-15-10(13)6-8-11(14)16-9-5-3-2-4-7(9)12-8/h2-5H,6H2,1H3
PDB
MMDB

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UniProtKB/SwissProt

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PC cid
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Article
PubMed
n/an/a>1.40E+5n/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) by double-reciprocal plot analysis


Bioorg Med Chem Lett 20: 6306-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.076
BindingDB Entry DOI: 10.7270/Q2M045PR
More data for this
Ligand-Target Pair