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Compile Data Set for Download or QSAR

Found 21 hits with Last Name = 'gurcha' and Initial = 'ss'   
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
β-Ketoacyl-acyl carrier protein (ACP) synthase III (FabH)


(Mycobacterium tuberculosis)
BDBM50134362
PNG
(5-(4'-Benzyloxymethyl-biphenyl-4-ylmethyl)-4-hydro...)
Show SMILES CC1C(=O)SC(C)(Cc2ccc(cc2)-c2ccc(COCc3ccccc3)cc2)C1=O
Show InChI InChI=1S/C27H26O3S/c1-19-25(28)27(2,31-26(19)29)16-20-8-12-23(13-9-20)24-14-10-22(11-15-24)18-30-17-21-6-4-3-5-7-21/h3-15,19H,16-18H2,1-2H3
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n/an/a 1.70E+4n/an/an/an/an/an/a



The University of Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against the recombinant Mycobacterium tuberculosis Beta-ketoacyl-ACP synthase III mtFabH condensing enzyme.


Bioorg Med Chem Lett 13: 3685-8 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.015
BindingDB Entry DOI: 10.7270/Q20864R5
More data for this
Ligand-Target Pair
β-Ketoacyl-acyl carrier protein (ACP) synthase III (FabH)


(Mycobacterium tuberculosis)
BDBM50134348
PNG
(4-Hydroxy-5-(4'-hydroxymethyl-biphenyl-4-ylmethyl)...)
Show SMILES CC1C(=O)SC(C)(Cc2ccc(cc2)-c2ccc(CO)cc2)C1=O
Show InChI InChI=1S/C20H20O3S/c1-13-18(22)20(2,24-19(13)23)11-14-3-7-16(8-4-14)17-9-5-15(12-21)6-10-17/h3-10,13,21H,11-12H2,1-2H3
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n/an/a 1.90E+4n/an/an/an/an/an/a



The University of Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against the recombinant Mycobacterium tuberculosis Beta-ketoacyl-ACP synthase III mtFabH condensing enzyme.


Bioorg Med Chem Lett 13: 3685-8 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.015
BindingDB Entry DOI: 10.7270/Q20864R5
More data for this
Ligand-Target Pair
β-Ketoacyl-acyl carrier protein (ACP) synthase III (FabH)


(Mycobacterium tuberculosis)
BDBM50134356
PNG
(5-(4'-tert-Butyl-biphenyl-4-ylmethyl)-4-hydroxy-3,...)
Show SMILES CC1C(=O)SC(C)(Cc2ccc(cc2)-c2ccc(cc2)C(C)(C)C)C1=O
Show InChI InChI=1S/C23H26O2S/c1-15-20(24)23(5,26-21(15)25)14-16-6-8-17(9-7-16)18-10-12-19(13-11-18)22(2,3)4/h6-13,15H,14H2,1-5H3
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n/an/a 2.50E+4n/an/an/an/an/an/a



The University of Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against the recombinant Mycobacterium tuberculosis Beta-ketoacyl-ACP synthase III mtFabH condensing enzyme.


Bioorg Med Chem Lett 13: 3685-8 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.015
BindingDB Entry DOI: 10.7270/Q20864R5
More data for this
Ligand-Target Pair
β-Ketoacyl-acyl carrier protein (ACP) synthase III (FabH)


(Mycobacterium tuberculosis)
BDBM50134352
PNG
(4'-(3-Hydroxy-2,4-dimethyl-5-oxo-2,5-dihydro-thiop...)
Show SMILES CC1C(=O)SC(C)(Cc2ccc(cc2)-c2ccc(C=O)cc2)C1=O
Show InChI InChI=1S/C20H18O3S/c1-13-18(22)20(2,24-19(13)23)11-14-3-7-16(8-4-14)17-9-5-15(12-21)6-10-17/h3-10,12-13H,11H2,1-2H3
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n/an/a 2.90E+4n/an/an/an/an/an/a



The University of Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against the recombinant Mycobacterium tuberculosis Beta-ketoacyl-ACP synthase III mtFabH condensing enzyme.


Bioorg Med Chem Lett 13: 3685-8 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.015
BindingDB Entry DOI: 10.7270/Q20864R5
More data for this
Ligand-Target Pair
β-Ketoacyl-acyl carrier protein (ACP) synthase III (FabH)


(Mycobacterium tuberculosis)
BDBM50134355
PNG
(5-(4-tert-Butyl-benzyl)-4-hydroxy-3,5-dimethyl-5H-...)
Show SMILES CC1C(=O)SC(C)(Cc2ccc(cc2)C(C)(C)C)C1=O
Show InChI InChI=1S/C17H22O2S/c1-11-14(18)17(5,20-15(11)19)10-12-6-8-13(9-7-12)16(2,3)4/h6-9,11H,10H2,1-5H3
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n/an/a 4.30E+4n/an/an/an/an/an/a



The University of Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against the recombinant Mycobacterium tuberculosis Beta-ketoacyl-ACP synthase III mtFabH condensing enzyme.


Bioorg Med Chem Lett 13: 3685-8 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.015
BindingDB Entry DOI: 10.7270/Q20864R5
More data for this
Ligand-Target Pair
β-Ketoacyl-acyl carrier protein (ACP) synthase III (FabH)


(Mycobacterium tuberculosis)
BDBM50134361
PNG
(5-Biphenyl-4-ylmethyl-4-hydroxy-3,5-dimethyl-5H-th...)
Show SMILES CC1C(=O)SC(C)(Cc2ccc(cc2)-c2ccccc2)C1=O
Show InChI InChI=1S/C19H18O2S/c1-13-17(20)19(2,22-18(13)21)12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3
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n/an/a 5.10E+4n/an/an/an/an/an/a



The University of Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against the recombinant Mycobacterium tuberculosis Beta-ketoacyl-ACP synthase III mtFabH condensing enzyme.


Bioorg Med Chem Lett 13: 3685-8 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.015
BindingDB Entry DOI: 10.7270/Q20864R5
More data for this
Ligand-Target Pair
β-Ketoacyl-acyl carrier protein (ACP) synthase III (FabH)


(Mycobacterium tuberculosis)
BDBM50134360
PNG
(4-Hydroxy-3,5-dimethyl-5-(4'-methyl-biphenyl-4-ylm...)
Show SMILES CC1C(=O)SC(C)(Cc2ccc(cc2)-c2ccc(C)cc2)C1=O
Show InChI InChI=1S/C20H20O2S/c1-13-4-8-16(9-5-13)17-10-6-15(7-11-17)12-20(3)18(21)14(2)19(22)23-20/h4-11,14H,12H2,1-3H3
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n/an/a 5.20E+4n/an/an/an/an/an/a



The University of Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against the recombinant Mycobacterium tuberculosis Beta-ketoacyl-ACP synthase III mtFabH condensing enzyme.


Bioorg Med Chem Lett 13: 3685-8 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.015
BindingDB Entry DOI: 10.7270/Q20864R5
More data for this
Ligand-Target Pair
β-Ketoacyl-acyl carrier protein (ACP) synthase III (FabH)


(Mycobacterium tuberculosis)
BDBM50134351
PNG
(4-Hydroxy-3,5-dimethyl-5-(3-phenoxy-benzyl)-5H-thi...)
Show SMILES CC1C(=O)SC(C)(Cc2cccc(Oc3ccccc3)c2)C1=O
Show InChI InChI=1S/C19H18O3S/c1-13-17(20)19(2,23-18(13)21)12-14-7-6-10-16(11-14)22-15-8-4-3-5-9-15/h3-11,13H,12H2,1-2H3
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n/an/a 5.20E+4n/an/an/an/an/an/a



The University of Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against the recombinant Mycobacterium tuberculosis Beta-ketoacyl-ACP synthase III mtFabH condensing enzyme.


Bioorg Med Chem Lett 13: 3685-8 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.015
BindingDB Entry DOI: 10.7270/Q20864R5
More data for this
Ligand-Target Pair
β-Ketoacyl-acyl carrier protein (ACP) synthase III (FabH)


(Mycobacterium tuberculosis)
BDBM50134363
PNG
(4-Hydroxy-3,5-dimethyl-5-((Z)-2-methyl-buta-1,3-di...)
Show SMILES CC1C(=O)SC(C)(\C=C(\C)C=C)C1=O
Show InChI InChI=1S/C11H14O2S/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h5-6,8H,1H2,2-4H3/b7-6-
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n/an/a 7.49E+4n/an/an/an/an/an/a



The University of Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against the recombinant Mycobacterium tuberculosis Beta-ketoacyl-ACP synthase III mtFabH condensing enzyme.


Bioorg Med Chem Lett 13: 3685-8 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.015
BindingDB Entry DOI: 10.7270/Q20864R5
More data for this
Ligand-Target Pair
β-Ketoacyl-acyl carrier protein (ACP) synthase III (FabH)


(Mycobacterium tuberculosis)
BDBM50134358
PNG
(3,5-dimethyl-4-hydroxy-5-(4-methylbenzyl)-5H-thiop...)
Show SMILES CC1C(=O)SC(C)(Cc2ccc(C)cc2)C1=O
Show InChI InChI=1S/C14H16O2S/c1-9-4-6-11(7-5-9)8-14(3)12(15)10(2)13(16)17-14/h4-7,10H,8H2,1-3H3
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n/an/a 1.12E+5n/an/an/an/an/an/a



The University of Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against the recombinant Mycobacterium tuberculosis Beta-ketoacyl-ACP synthase III mtFabH condensing enzyme.


Bioorg Med Chem Lett 13: 3685-8 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.015
BindingDB Entry DOI: 10.7270/Q20864R5
More data for this
Ligand-Target Pair
β-Ketoacyl-acyl carrier protein (ACP) synthase III (FabH)


(Mycobacterium tuberculosis)
BDBM50134349
PNG
(CHEMBL124117 | N-[4'-(3-Hydroxy-2,4-dimethyl-5-oxo...)
Show SMILES CC1C(=O)SC(C)(Cc2ccc(cc2)-c2cccc(NC(C)=O)c2)C1=O
Show InChI InChI=1S/C21H21NO3S/c1-13-19(24)21(3,26-20(13)25)12-15-7-9-16(10-8-15)17-5-4-6-18(11-17)22-14(2)23/h4-11,13H,12H2,1-3H3,(H,22,23)
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n/an/a 1.19E+5n/an/an/an/an/an/a



The University of Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against the recombinant Mycobacterium tuberculosis Beta-ketoacyl-ACP synthase III mtFabH condensing enzyme.


Bioorg Med Chem Lett 13: 3685-8 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.015
BindingDB Entry DOI: 10.7270/Q20864R5
More data for this
Ligand-Target Pair
β-Ketoacyl-acyl carrier protein (ACP) synthase III (FabH)


(Mycobacterium tuberculosis)
BDBM50134354
PNG
(4-Hydroxy-5-(4-iodo-benzyl)-3,5-dimethyl-5H-thioph...)
Show SMILES CC1C(=O)SC(C)(Cc2ccc(I)cc2)C1=O
Show InChI InChI=1S/C13H13IO2S/c1-8-11(15)13(2,17-12(8)16)7-9-3-5-10(14)6-4-9/h3-6,8H,7H2,1-2H3
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n/an/a 1.53E+5n/an/an/an/an/an/a



The University of Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against the recombinant Mycobacterium tuberculosis Beta-ketoacyl-ACP synthase III mtFabH condensing enzyme.


Bioorg Med Chem Lett 13: 3685-8 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.015
BindingDB Entry DOI: 10.7270/Q20864R5
More data for this
Ligand-Target Pair
β-Ketoacyl-acyl carrier protein (ACP) synthase III (FabH)


(Mycobacterium tuberculosis)
BDBM50134359
PNG
(3,5-dimethyl-4-hydroxy-5-(4-methoxybenzyl)-5H-thio...)
Show SMILES COc1ccc(CC2(C)SC(=O)C(C)C2=O)cc1
Show InChI InChI=1S/C14H16O3S/c1-9-12(15)14(2,18-13(9)16)8-10-4-6-11(17-3)7-5-10/h4-7,9H,8H2,1-3H3
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n/an/a 1.55E+5n/an/an/an/an/an/a



The University of Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against the recombinant Mycobacterium tuberculosis Beta-ketoacyl-ACP synthase III mtFabH condensing enzyme.


Bioorg Med Chem Lett 13: 3685-8 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.015
BindingDB Entry DOI: 10.7270/Q20864R5
More data for this
Ligand-Target Pair
β-Ketoacyl-acyl carrier protein (ACP) synthase III (FabH)


(Mycobacterium tuberculosis)
BDBM50134347
PNG
(5-Biphenyl-3-ylmethyl-4-hydroxy-3,5-dimethyl-5H-th...)
Show SMILES CC1C(=O)SC(C)(Cc2cccc(c2)-c2ccccc2)C1=O
Show InChI InChI=1S/C19H18O2S/c1-13-17(20)19(2,22-18(13)21)12-14-7-6-10-16(11-14)15-8-4-3-5-9-15/h3-11,13H,12H2,1-2H3
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PubMed
n/an/a 2.15E+5n/an/an/an/an/an/a



The University of Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against the recombinant Mycobacterium tuberculosis Beta-ketoacyl-ACP synthase III mtFabH condensing enzyme.


Bioorg Med Chem Lett 13: 3685-8 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.015
BindingDB Entry DOI: 10.7270/Q20864R5
More data for this
Ligand-Target Pair
β-Ketoacyl-acyl carrier protein (ACP) synthase III (FabH)


(Mycobacterium tuberculosis)
BDBM50134357
PNG
(5-(2,4-Difluoro-benzyl)-4-hydroxy-3,5-dimethyl-5H-...)
Show SMILES CC1C(=O)SC(C)(Cc2ccc(F)cc2F)C1=O
Show InChI InChI=1S/C13H12F2O2S/c1-7-11(16)13(2,18-12(7)17)6-8-3-4-9(14)5-10(8)15/h3-5,7H,6H2,1-2H3
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n/an/a 2.46E+5n/an/an/an/an/an/a



The University of Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against the recombinant Mycobacterium tuberculosis Beta-ketoacyl-ACP synthase III mtFabH condensing enzyme.


Bioorg Med Chem Lett 13: 3685-8 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.015
BindingDB Entry DOI: 10.7270/Q20864R5
More data for this
Ligand-Target Pair
β-Ketoacyl-acyl carrier protein (ACP) synthase III (FabH)


(Mycobacterium tuberculosis)
BDBM50134350
PNG
(5-Benzyl-4-hydroxy-3,5-dimethyl-5H-thiophen-2-one ...)
Show SMILES CC1C(=O)SC(C)(Cc2ccccc2)C1=O
Show InChI InChI=1S/C13H14O2S/c1-9-11(14)13(2,16-12(9)15)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
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n/an/a>2.50E+5n/an/an/an/an/an/a



The University of Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against the recombinant Mycobacterium tuberculosis Beta-ketoacyl-ACP synthase III mtFabH condensing enzyme.


Bioorg Med Chem Lett 13: 3685-8 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.015
BindingDB Entry DOI: 10.7270/Q20864R5
More data for this
Ligand-Target Pair
β-Ketoacyl-acyl carrier protein (ACP) synthase III (FabH)


(Mycobacterium tuberculosis)
BDBM50134353
PNG
(5-(3,5-Difluoro-benzyl)-4-hydroxy-3,5-dimethyl-5H-...)
Show SMILES CC1C(=O)SC(C)(Cc2cc(F)cc(F)c2)C1=O
Show InChI InChI=1S/C13H12F2O2S/c1-7-11(16)13(2,18-12(7)17)6-8-3-9(14)5-10(15)4-8/h3-5,7H,6H2,1-2H3
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n/an/a 2.63E+5n/an/an/an/an/an/a



The University of Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against the recombinant Mycobacterium tuberculosis Beta-ketoacyl-ACP synthase III mtFabH condensing enzyme.


Bioorg Med Chem Lett 13: 3685-8 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.015
BindingDB Entry DOI: 10.7270/Q20864R5
More data for this
Ligand-Target Pair
β-Ketoacyl-acyl carrier protein (ACP) synthase III (FabH)


(Mycobacterium tuberculosis)
BDBM50134346
PNG
(3,5-dimethyl-4-hydroxy-5-(3-methoxybenzyl)-5H-thio...)
Show SMILES COc1cccc(CC2(C)SC(=O)C(C)C2=O)c1
Show InChI InChI=1S/C14H16O3S/c1-9-12(15)14(2,18-13(9)16)8-10-5-4-6-11(7-10)17-3/h4-7,9H,8H2,1-3H3
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n/an/a>5.00E+5n/an/an/an/an/an/a



The University of Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against the recombinant Mycobacterium tuberculosis Beta-ketoacyl-ACP synthase III mtFabH condensing enzyme.


Bioorg Med Chem Lett 13: 3685-8 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.015
BindingDB Entry DOI: 10.7270/Q20864R5
More data for this
Ligand-Target Pair
Arabinosyltransferase A


(Mycobacterium tuberculosis)
BDBM50215416
PNG
((2R,3S,4S,5R)-2-((bis(cyclohexylmethyl)amino)methy...)
Show SMILES O[C@H]1[C@H](O)[C@@H](CN(CC2CCCCC2)CC2CCCCC2)O[C@@H]1CO[C@H]1O[C@H](CN(CC2CCCCC2)CC2CCCCC2)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C39H70N2O7/c42-35-32(25-40(21-28-13-5-1-6-14-28)22-29-15-7-2-8-16-29)47-34(37(35)44)27-46-39-38(45)36(43)33(48-39)26-41(23-30-17-9-3-10-18-30)24-31-19-11-4-12-20-31/h28-39,42-45H,1-27H2/t32-,33-,34-,35-,36-,37-,38+,39+/m1/s1
PDB

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n/an/a 2.80E+6n/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis arabinosyl transferase assessed as [14C]arabinofuranose incorporation


Bioorg Med Chem Lett 17: 4527-30 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.099
BindingDB Entry DOI: 10.7270/Q26T0MBP
More data for this
Ligand-Target Pair
Arabinosyltransferase A


(Mycobacterium tuberculosis)
BDBM50215418
PNG
((2R,3S,4S,5R)-2-((bis(cyclohexylmethyl)amino)methy...)
Show SMILES O[C@H]1[C@H](O)[C@@H](CN(CC2CCCCC2)CC2CCCCC2)O[C@@H]1CC[C@H]1O[C@H](CN(CC2CCCCC2)CC2CCCCC2)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C40H72N2O6/c43-37-33(47-35(39(37)45)27-41(23-29-13-5-1-6-14-29)24-30-15-7-2-8-16-30)21-22-34-38(44)40(46)36(48-34)28-42(25-31-17-9-3-10-18-31)26-32-19-11-4-12-20-32/h29-40,43-46H,1-28H2/t33-,34-,35-,36-,37-,38-,39-,40-/m1/s1
PDB

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n/an/a 3.44E+6n/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis arabinosyl transferase assessed as [14C]arabinofuranose incorporation


Bioorg Med Chem Lett 17: 4527-30 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.099
BindingDB Entry DOI: 10.7270/Q26T0MBP
More data for this
Ligand-Target Pair
Arabinosyltransferase A


(Mycobacterium tuberculosis)
BDBM50215417
PNG
((2R,3S,4S,5R)-2-((bis(cyclohexylmethyl)amino)methy...)
Show SMILES O[C@H]1[C@H](O)[C@H](O[C@@H]1CN(CC1CCCCC1)CC1CCCCC1)\C=C\[C@H]1O[C@H](CN(CC2CCCCC2)CC2CCCCC2)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C40H70N2O6/c43-37-33(47-35(39(37)45)27-41(23-29-13-5-1-6-14-29)24-30-15-7-2-8-16-30)21-22-34-38(44)40(46)36(48-34)28-42(25-31-17-9-3-10-18-31)26-32-19-11-4-12-20-32/h21-22,29-40,43-46H,1-20,23-28H2/b22-21+/t33-,34-,35-,36-,37-,38-,39-,40-/m1/s1
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n/an/a 4.15E+6n/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis arabinosyl transferase assessed as [14C]arabinofuranose incorporation


Bioorg Med Chem Lett 17: 4527-30 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.099
BindingDB Entry DOI: 10.7270/Q26T0MBP
More data for this
Ligand-Target Pair