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Compile Data Set for Download or QSAR

Found 284 hits of ic50 for UniProtKB: P9WIL5   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM41553
PNG
(5-tert-butyl-N-[1-(4-iodobenzyl)pyrazol-4-yl]-4,5,...)
Show SMILES CC(C)(C)C1CCc2onc(C(=O)Nc3cnn(Cc4ccc(I)cc4)c3)c2C1
Show InChI InChI=1S/C22H25IN4O2/c1-22(2,3)15-6-9-19-18(10-15)20(26-29-19)21(28)25-17-11-24-27(13-17)12-14-4-7-16(23)8-5-14/h4-5,7-8,11,13,15H,6,9-10,12H2,1-3H3,(H,25,28)
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n/an/a 0.0680n/an/an/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2FX77T8
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM41551
PNG
(5-tert-butyl-N-[1-(3-iodobenzyl)pyrazol-4-yl]-4,5,...)
Show SMILES CC(C)(C)C1CCc2onc(C(=O)Nc3cnn(Cc4cccc(I)c4)c3)c2C1
Show InChI InChI=1S/C22H25IN4O2/c1-22(2,3)15-7-8-19-18(10-15)20(26-29-19)21(28)25-17-11-24-27(13-17)12-14-5-4-6-16(23)9-14/h4-6,9,11,13,15H,7-8,10,12H2,1-3H3,(H,25,28)
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n/an/a 0.101n/an/an/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2FX77T8
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM41552
PNG
(5-tert-butyl-N-[1-(2-iodobenzyl)pyrazol-4-yl]-4,5,...)
Show SMILES CC(C)(C)C1CCc2onc(C(=O)Nc3cnn(Cc4ccccc4I)c3)c2C1
Show InChI InChI=1S/C22H25IN4O2/c1-22(2,3)15-8-9-19-17(10-15)20(26-29-19)21(28)25-16-11-24-27(13-16)12-14-6-4-5-7-18(14)23/h4-7,11,13,15H,8-10,12H2,1-3H3,(H,25,28)
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n/an/a 0.104n/an/an/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2FX77T8
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM41546
PNG
(5-tert-butyl-N-[1-(2,4-dichlorobenzyl)pyrazol-4-yl...)
Show SMILES CC(C)(C)C1CCc2onc(C(=O)Nc3cnn(Cc4ccc(Cl)cc4Cl)c3)c2C1
Show InChI InChI=1S/C22H24Cl2N4O2/c1-22(2,3)14-5-7-19-17(8-14)20(27-30-19)21(29)26-16-10-25-28(12-16)11-13-4-6-15(23)9-18(13)24/h4,6,9-10,12,14H,5,7-8,11H2,1-3H3,(H,26,29)
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n/an/a 0.111n/an/an/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2FX77T8
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM41554
PNG
(5-tert-butyl-N-[1-(2,4-difluorobenzyl)pyrazol-4-yl...)
Show SMILES CC(C)(C)C1CCc2onc(C(=O)Nc3cnn(Cc4ccc(F)cc4F)c3)c2C1
Show InChI InChI=1S/C22H24F2N4O2/c1-22(2,3)14-5-7-19-17(8-14)20(27-30-19)21(29)26-16-10-25-28(12-16)11-13-4-6-15(23)9-18(13)24/h4,6,9-10,12,14H,5,7-8,11H2,1-3H3,(H,26,29)
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n/an/a 0.128n/an/an/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2FX77T8
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM30881
PNG
(5-tert-butyl-N-[1-(2-methylbenzyl)-1H-pyrazol-4-yl...)
Show SMILES Cc1ccccc1Cn1cc(NC(=O)c2noc3CCC(Cc23)C(C)(C)C)cn1
Show InChI InChI=1S/C23H28N4O2/c1-15-7-5-6-8-16(15)13-27-14-18(12-24-27)25-22(28)21-19-11-17(23(2,3)4)9-10-20(19)29-26-21/h5-8,12,14,17H,9-11,13H2,1-4H3,(H,25,28)
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n/an/a 0.150n/an/an/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2FX77T8
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM41555
PNG
(5-tert-butyl-N-[1-[2-(trifluoromethyl)benzyl]pyraz...)
Show SMILES CC(C)(C)C1CCc2onc(C(=O)Nc3cnn(Cc4ccccc4C(F)(F)F)c3)c2C1
Show InChI InChI=1S/C23H25F3N4O2/c1-22(2,3)15-8-9-19-17(10-15)20(29-32-19)21(31)28-16-11-27-30(13-16)12-14-6-4-5-7-18(14)23(24,25)26/h4-7,11,13,15H,8-10,12H2,1-3H3,(H,28,31)
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n/an/a 0.274n/an/an/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2FX77T8
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM41550
PNG
(5-tert-butyl-N-[1-(4-fluorobenzyl)pyrazol-4-yl]ind...)
Show SMILES CC(C)(C)c1ccc2onc(C(=O)Nc3cnn(Cc4ccc(F)cc4)c3)c2c1
Show InChI InChI=1S/C22H21FN4O2/c1-22(2,3)15-6-9-19-18(10-15)20(26-29-19)21(28)25-17-11-24-27(13-17)12-14-4-7-16(23)8-5-14/h4-11,13H,12H2,1-3H3,(H,25,28)
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n/an/a 0.351n/an/an/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2FX77T8
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM41557
PNG
(5-tert-butyl-N-[1-(3-fluorobenzyl)pyrazol-4-yl]ind...)
Show SMILES CC(C)(C)c1ccc2onc(C(=O)Nc3cnn(Cc4cccc(F)c4)c3)c2c1
Show InChI InChI=1S/C22H21FN4O2/c1-22(2,3)15-7-8-19-18(10-15)20(26-29-19)21(28)25-17-11-24-27(13-17)12-14-5-4-6-16(23)9-14/h4-11,13H,12H2,1-3H3,(H,25,28)
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n/an/a 0.640n/an/an/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2FX77T8
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM41556
PNG
(5-tert-butyl-N-[1-(4-iodobenzyl)pyrazol-4-yl]indox...)
Show SMILES CC(C)(C)c1ccc2onc(C(=O)Nc3cnn(Cc4ccc(I)cc4)c3)c2c1
Show InChI InChI=1S/C22H21IN4O2/c1-22(2,3)15-6-9-19-18(10-15)20(26-29-19)21(28)25-17-11-24-27(13-17)12-14-4-7-16(23)8-5-14/h4-11,13H,12H2,1-3H3,(H,25,28)
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n/an/a 36.3n/an/an/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2FX77T8
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM41539
PNG
(5-(4-methoxyphenyl)-N-[1-(2-methylbenzyl)pyrazol-4...)
Show SMILES COc1ccc(cc1)-c1cc(no1)C(=O)Nc1cnn(Cc2ccccc2C)c1
Show InChI InChI=1S/C22H20N4O3/c1-15-5-3-4-6-17(15)13-26-14-18(12-23-26)24-22(27)20-11-21(29-25-20)16-7-9-19(28-2)10-8-16/h3-12,14H,13H2,1-2H3,(H,24,27)
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n/an/a 47.7n/an/an/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2FX77T8
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50373142
PNG
(CHEMBL428787)
Show SMILES CC(C)(C)C1CCc2onc(C(=O)Nc3cnn(Cc4ccc5ccccc5c4)c3)c2C1 |w:4.3|
Show InChI InChI=1S/C26H28N4O2/c1-26(2,3)20-10-11-23-22(13-20)24(29-32-23)25(31)28-21-14-27-30(16-21)15-17-8-9-18-6-4-5-7-19(18)12-17/h4-9,12,14,16,20H,10-11,13,15H2,1-3H3,(H,28,31)
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n/an/a 90n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis pantothenate synthetase

J Med Chem 51: 1999-2002 (2008)


Article DOI: 10.1021/jm701372r
BindingDB Entry DOI: 10.7270/Q2028SD7
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50373146
PNG
(CHEMBL408197)
Show SMILES CC(C)(C)C1CCc2onc(C(=O)Nc3cnn(Cc4ccccc4)c3)c2C1 |w:4.3|
Show InChI InChI=1S/C22H26N4O2/c1-22(2,3)16-9-10-19-18(11-16)20(25-28-19)21(27)24-17-12-23-26(14-17)13-15-7-5-4-6-8-15/h4-8,12,14,16H,9-11,13H2,1-3H3,(H,24,27)
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n/an/a 97n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis pantothenate synthetase

J Med Chem 51: 1999-2002 (2008)


Article DOI: 10.1021/jm701372r
BindingDB Entry DOI: 10.7270/Q2028SD7
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM41548
PNG
(AB00514735 | N-[1-(4-fluorobenzyl)pyrazol-4-yl]-5-...)
Show SMILES Fc1ccc(Cn2cc(NC(=O)c3noc4ccc(cc34)-c3ccccc3)cn2)cc1
Show InChI InChI=1S/C24H17FN4O2/c25-19-9-6-16(7-10-19)14-29-15-20(13-26-29)27-24(30)23-21-12-18(8-11-22(21)31-28-23)17-4-2-1-3-5-17/h1-13,15H,14H2,(H,27,30)
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n/an/a 108n/an/an/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2FX77T8
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50373148
PNG
(CHEMBL412059)
Show SMILES Cc1ccccc1Cn1cc(NC(=O)c2noc3CCC(Cc23)C(C)(C)C)cn1 |w:20.25|
Show InChI InChI=1S/C23H28N4O2/c1-15-7-5-6-8-16(15)13-27-14-18(12-24-27)25-22(28)21-19-11-17(23(2,3)4)9-10-20(19)29-26-21/h5-8,12,14,17H,9-11,13H2,1-4H3,(H,25,28)
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n/an/a 120n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis pantothenate synthetase

J Med Chem 51: 1999-2002 (2008)


Article DOI: 10.1021/jm701372r
BindingDB Entry DOI: 10.7270/Q2028SD7
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50373140
PNG
(CHEMBL261486)
Show SMILES CC(C)(C)C1CCc2onc(C(=O)Nc3cnn(Cc4ccc(F)cc4F)c3)c2C1 |w:4.3|
Show InChI InChI=1S/C22H24F2N4O2/c1-22(2,3)14-5-7-19-17(8-14)20(27-30-19)21(29)26-16-10-25-28(12-16)11-13-4-6-15(23)9-18(13)24/h4,6,9-10,12,14H,5,7-8,11H2,1-3H3,(H,26,29)
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n/an/a 130n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis pantothenate synthetase

J Med Chem 51: 1999-2002 (2008)


Article DOI: 10.1021/jm701372r
BindingDB Entry DOI: 10.7270/Q2028SD7
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50373136
PNG
(CHEMBL438202)
Show SMILES CC(C)(C)C1CCc2onc(C(=O)Nc3cnn(Cc4ccc(cc4)C(=O)NCCc4ccccc4)c3)c2C1 |w:4.3|
Show InChI InChI=1S/C31H35N5O3/c1-31(2,3)24-13-14-27-26(17-24)28(35-39-27)30(38)34-25-18-33-36(20-25)19-22-9-11-23(12-10-22)29(37)32-16-15-21-7-5-4-6-8-21/h4-12,18,20,24H,13-17,19H2,1-3H3,(H,32,37)(H,34,38)
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n/an/a 140n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis pantothenate synthetase

J Med Chem 51: 1999-2002 (2008)


Article DOI: 10.1021/jm701372r
BindingDB Entry DOI: 10.7270/Q2028SD7
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50373145
PNG
(CHEMBL409940)
Show SMILES CC(C)(C)C1CCc2onc(C(=O)Nc3cnn(Cc4ccccc4Br)c3)c2C1 |w:4.3|
Show InChI InChI=1S/C22H25BrN4O2/c1-22(2,3)15-8-9-19-17(10-15)20(26-29-19)21(28)25-16-11-24-27(13-16)12-14-6-4-5-7-18(14)23/h4-7,11,13,15H,8-10,12H2,1-3H3,(H,25,28)
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n/an/a 140n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis pantothenate synthetase

J Med Chem 51: 1999-2002 (2008)


Article DOI: 10.1021/jm701372r
BindingDB Entry DOI: 10.7270/Q2028SD7
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50373144
PNG
(CHEMBL258966)
Show SMILES CC(C)(C)C1CCc2onc(C(=O)Nc3cnn(Cc4ccc(Cl)cc4)c3)c2C1 |w:4.3|
Show InChI InChI=1S/C22H25ClN4O2/c1-22(2,3)15-6-9-19-18(10-15)20(26-29-19)21(28)25-17-11-24-27(13-17)12-14-4-7-16(23)8-5-14/h4-5,7-8,11,13,15H,6,9-10,12H2,1-3H3,(H,25,28)
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n/an/a 140n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis pantothenate synthetase

J Med Chem 51: 1999-2002 (2008)


Article DOI: 10.1021/jm701372r
BindingDB Entry DOI: 10.7270/Q2028SD7
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50373147
PNG
(CHEMBL259507)
Show SMILES CC(C)(C)C1CCc2onc(C(=O)Nc3cnn(Cc4ccc(F)cc4)c3)c2C1 |w:4.3|
Show InChI InChI=1S/C22H25FN4O2/c1-22(2,3)15-6-9-19-18(10-15)20(26-29-19)21(28)25-17-11-24-27(13-17)12-14-4-7-16(23)8-5-14/h4-5,7-8,11,13,15H,6,9-10,12H2,1-3H3,(H,25,28)
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n/an/a 150n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis pantothenate synthetase

J Med Chem 51: 1999-2002 (2008)


Article DOI: 10.1021/jm701372r
BindingDB Entry DOI: 10.7270/Q2028SD7
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50373143
PNG
(CHEMBL260779)
Show SMILES CC(C)(C)C1CCc2onc(C(=O)Nc3cnn(Cc4ccccc4I)c3)c2C1 |w:4.3|
Show InChI InChI=1S/C22H25IN4O2/c1-22(2,3)15-8-9-19-17(10-15)20(26-29-19)21(28)25-16-11-24-27(13-16)12-14-6-4-5-7-18(14)23/h4-7,11,13,15H,8-10,12H2,1-3H3,(H,25,28)
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n/an/a 160n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis pantothenate synthetase

J Med Chem 51: 1999-2002 (2008)


Article DOI: 10.1021/jm701372r
BindingDB Entry DOI: 10.7270/Q2028SD7
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50373141
PNG
(CHEMBL261487)
Show SMILES COC(=O)c1ccc(Cn2cc(NC(=O)c3noc4CCC(Cc34)C(C)(C)C)cn2)cc1 |w:21.25|
Show InChI InChI=1S/C24H28N4O4/c1-24(2,3)17-9-10-20-19(11-17)21(27-32-20)22(29)26-18-12-25-28(14-18)13-15-5-7-16(8-6-15)23(30)31-4/h5-8,12,14,17H,9-11,13H2,1-4H3,(H,26,29)
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n/an/a 160n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis pantothenate synthetase

J Med Chem 51: 1999-2002 (2008)


Article DOI: 10.1021/jm701372r
BindingDB Entry DOI: 10.7270/Q2028SD7
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50373137
PNG
(CHEMBL261734)
Show SMILES CC(C)(C)C1CCc2onc(C(=O)Nc3cnn(Cc4ccc(cc4)C(=O)NCc4ccccc4)c3)c2C1 |w:4.3|
Show InChI InChI=1S/C30H33N5O3/c1-30(2,3)23-13-14-26-25(15-23)27(34-38-26)29(37)33-24-17-32-35(19-24)18-21-9-11-22(12-10-21)28(36)31-16-20-7-5-4-6-8-20/h4-12,17,19,23H,13-16,18H2,1-3H3,(H,31,36)(H,33,37)
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n/an/a 210n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis pantothenate synthetase

J Med Chem 51: 1999-2002 (2008)


Article DOI: 10.1021/jm701372r
BindingDB Entry DOI: 10.7270/Q2028SD7
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50180855
PNG
(CHEMBL3818314)
Show SMILES COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)NS(=O)(=O)Cc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C20H17F3N2O6S/c1-31-15-6-7-16-13(8-15)9-17(25(16)10-18(26)27)19(28)24-32(29,30)11-12-2-4-14(5-3-12)20(21,22)23/h2-9H,10-11H2,1H3,(H,24,28)(H,26,27)
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n/an/a 250n/an/an/an/an/an/a



Cambridge Crystallographic Data Centre

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli

J Med Chem 59: 4314-25 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01980
BindingDB Entry DOI: 10.7270/Q2222WQV
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50373138
PNG
(CHEMBL410040)
Show SMILES CC(C)(C)OC(=O)c1ccc(Cn2cc(NC(=O)c3noc4CCC(Cc34)C(C)(C)C)cn2)cc1 |w:24.28|
Show InChI InChI=1S/C27H34N4O4/c1-26(2,3)19-11-12-22-21(13-19)23(30-35-22)24(32)29-20-14-28-31(16-20)15-17-7-9-18(10-8-17)25(33)34-27(4,5)6/h7-10,14,16,19H,11-13,15H2,1-6H3,(H,29,32)
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n/an/a 250n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis pantothenate synthetase

J Med Chem 51: 1999-2002 (2008)


Article DOI: 10.1021/jm701372r
BindingDB Entry DOI: 10.7270/Q2028SD7
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50373139
PNG
(CHEMBL409299)
Show SMILES CC(C)(C)C1CCc2onc(C(=O)Nc3cnn(Cc4ccc(cc4)C(O)=O)c3)c2C1 |w:4.3|
Show InChI InChI=1S/C23H26N4O4/c1-23(2,3)16-8-9-19-18(10-16)20(26-31-19)21(28)25-17-11-24-27(13-17)12-14-4-6-15(7-5-14)22(29)30/h4-7,11,13,16H,8-10,12H2,1-3H3,(H,25,28)(H,29,30)
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n/an/a 460n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis pantothenate synthetase

J Med Chem 51: 1999-2002 (2008)


Article DOI: 10.1021/jm701372r
BindingDB Entry DOI: 10.7270/Q2028SD7
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM34233
PNG
(2-Phenyl-benzo[d]isoselenazol-3-one | 2-Phenyl-ben...)
Show SMILES O=c1n([se]c2ccccc12)-c1ccccc1
Show InChI InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
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n/an/a 485n/an/an/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2006)


BindingDB Entry DOI: 10.7270/Q2TM78HZ
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50147729
PNG
(CHEMBL3765483)
Show SMILES Cc1nc2sc3ccccc3n2c1C(=O)Nc1ccc(Br)cc1
Show InChI InChI=1S/C17H12BrN3OS/c1-10-15(16(22)20-12-8-6-11(18)7-9-12)21-13-4-2-3-5-14(13)23-17(21)19-10/h2-9H,1H3,(H,20,22)
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n/an/a 520n/an/an/an/an/an/a



Birla Institute of Technology& Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis pantothenate synthetase using pantoic acid as substrate and beta-alanine as reactant assessed as NAD+ format...

Bioorg Med Chem 24: 1298-307 (2016)


Article DOI: 10.1016/j.bmc.2016.01.059
BindingDB Entry DOI: 10.7270/Q2C82C5B
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50147691
PNG
(CHEMBL3764865)
Show SMILES Cc1nc2sc3ccccc3n2c1C(=O)NNC(=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C24H18N4O3S/c1-15-21(28-19-9-5-6-10-20(19)32-24(28)25-15)23(30)27-26-22(29)16-11-13-18(14-12-16)31-17-7-3-2-4-8-17/h2-14H,1H3,(H,26,29)(H,27,30)
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n/an/a 530n/an/an/an/an/an/a



Birla Institute of Technology& Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis pantothenate synthetase using pantoic acid as substrate and beta-alanine as reactant assessed as NAD+ format...

Bioorg Med Chem 24: 1298-307 (2016)


Article DOI: 10.1016/j.bmc.2016.01.059
BindingDB Entry DOI: 10.7270/Q2C82C5B
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50147716
PNG
(CHEMBL3763241)
Show SMILES Cc1nc2sccn2c1C(=O)N\N=C\c1ccccc1
Show InChI InChI=1S/C14H12N4OS/c1-10-12(18-7-8-20-14(18)16-10)13(19)17-15-9-11-5-3-2-4-6-11/h2-9H,1H3,(H,17,19)/b15-9+
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n/an/a 580n/an/an/an/an/an/a



Birla Institute of Technology& Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis pantothenate synthetase using pantoic acid as substrate and beta-alanine as reactant assessed as NAD+ format...

Bioorg Med Chem 24: 1298-307 (2016)


Article DOI: 10.1016/j.bmc.2016.01.059
BindingDB Entry DOI: 10.7270/Q2C82C5B
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50147695
PNG
(CHEMBL3765314)
Show SMILES Cc1nc2sccn2c1C(=O)NNC(=O)c1cccc2ccccc12
Show InChI InChI=1S/C18H14N4O2S/c1-11-15(22-9-10-25-18(22)19-11)17(24)21-20-16(23)14-8-4-6-12-5-2-3-7-13(12)14/h2-10H,1H3,(H,20,23)(H,21,24)
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n/an/a 640n/an/an/an/an/an/a



Birla Institute of Technology& Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis pantothenate synthetase using pantoic acid as substrate and beta-alanine as reactant assessed as NAD+ format...

Bioorg Med Chem 24: 1298-307 (2016)


Article DOI: 10.1016/j.bmc.2016.01.059
BindingDB Entry DOI: 10.7270/Q2C82C5B
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50147715
PNG
(CHEMBL3764614)
Show SMILES Cc1nc2sccn2c1C(=O)N\N=C\c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C15H11F3N4OS/c1-9-12(22-6-7-24-14(22)20-9)13(23)21-19-8-10-2-4-11(5-3-10)15(16,17)18/h2-8H,1H3,(H,21,23)/b19-8+
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n/an/a 670n/an/an/an/an/an/a



Birla Institute of Technology& Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis pantothenate synthetase using pantoic acid as substrate and beta-alanine as reactant assessed as NAD+ format...

Bioorg Med Chem 24: 1298-307 (2016)


Article DOI: 10.1016/j.bmc.2016.01.059
BindingDB Entry DOI: 10.7270/Q2C82C5B
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50147724
PNG
(CHEMBL3764280)
Show SMILES Cc1nc2sccn2c1C(=O)Nc1ccc(Br)cc1
Show InChI InChI=1S/C13H10BrN3OS/c1-8-11(17-6-7-19-13(17)15-8)12(18)16-10-4-2-9(14)3-5-10/h2-7H,1H3,(H,16,18)
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n/an/a 690n/an/an/an/an/an/a



Birla Institute of Technology& Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis pantothenate synthetase using pantoic acid as substrate and beta-alanine as reactant assessed as NAD+ format...

Bioorg Med Chem 24: 1298-307 (2016)


Article DOI: 10.1016/j.bmc.2016.01.059
BindingDB Entry DOI: 10.7270/Q2C82C5B
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50147725
PNG
(CHEMBL3765736)
Show SMILES Cc1nc2sccn2c1C(=O)Nc1ccccc1
Show InChI InChI=1S/C13H11N3OS/c1-9-11(16-7-8-18-13(16)14-9)12(17)15-10-5-3-2-4-6-10/h2-8H,1H3,(H,15,17)
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n/an/a 740n/an/an/an/an/an/a



Birla Institute of Technology& Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis pantothenate synthetase using pantoic acid as substrate and beta-alanine as reactant assessed as NAD+ format...

Bioorg Med Chem 24: 1298-307 (2016)


Article DOI: 10.1016/j.bmc.2016.01.059
BindingDB Entry DOI: 10.7270/Q2C82C5B
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM37286
PNG
(5-tert-butyl-N-[1-(4-fluorobenzyl)-1H-pyrazol-4-yl...)
Show SMILES CC(C)(C)C1CCc2onc(C(=O)Nc3cnn(Cc4ccc(F)cc4)c3)c2C1
Show InChI InChI=1S/C22H25FN4O2/c1-22(2,3)15-6-9-19-18(10-15)20(26-29-19)21(28)25-17-11-24-27(13-17)12-14-4-7-16(23)8-5-14/h4-5,7-8,11,13,15H,6,9-10,12H2,1-3H3,(H,25,28)
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n/an/a 807n/an/an/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2006)


BindingDB Entry DOI: 10.7270/Q2TM78HZ
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50147732
PNG
(CHEMBL3764694)
Show SMILES Cc1nc2sc3ccccc3n2c1C(=O)NCc1ccccc1
Show InChI InChI=1S/C18H15N3OS/c1-12-16(17(22)19-11-13-7-3-2-4-8-13)21-14-9-5-6-10-15(14)23-18(21)20-12/h2-10H,11H2,1H3,(H,19,22)
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n/an/a 840n/an/an/an/an/an/a



Birla Institute of Technology& Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis pantothenate synthetase using pantoic acid as substrate and beta-alanine as reactant assessed as NAD+ format...

Bioorg Med Chem 24: 1298-307 (2016)


Article DOI: 10.1016/j.bmc.2016.01.059
BindingDB Entry DOI: 10.7270/Q2C82C5B
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50456583
PNG
(CHEMBL4206335)
Show SMILES COc1ccc(cc1)-n1cc(Cn2nc(c3CN(CCc23)C(=O)Nc2ccccc2)-c2ccccc2)nn1
Show InChI InChI=1S/C29H27N7O2/c1-38-25-14-12-24(13-15-25)35-18-23(31-33-35)19-36-27-16-17-34(29(37)30-22-10-6-3-7-11-22)20-26(27)28(32-36)21-8-4-2-5-9-21/h2-15,18H,16-17,19-20H2,1H3,(H,30,37)
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n/an/a 1.01E+3n/an/an/an/an/an/a



Wuhan University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis pantothenate synthetase

Eur J Med Chem 138: 501-513 (2017)


Article DOI: 10.1016/j.ejmech.2017.06.051
BindingDB Entry DOI: 10.7270/Q2XW4NF5
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50277209
PNG
(CHEMBL4170233)
Show SMILES COc1ccc(cc1)-n1cc(Cn2ncc3CN(CCc23)C(=O)Nc2ccccc2)nn1
Show InChI InChI=1S/C23H23N7O2/c1-32-21-9-7-20(8-10-21)29-15-19(26-27-29)16-30-22-11-12-28(14-17(22)13-24-30)23(31)25-18-5-3-2-4-6-18/h2-10,13,15H,11-12,14,16H2,1H3,(H,25,31)
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n/an/a 1.01E+3n/an/an/an/an/an/a



Wuhan University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis pantothenate synthetase

Eur J Med Chem 139: 429-440 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.059
BindingDB Entry DOI: 10.7270/Q2DV1NDK
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50456583
PNG
(CHEMBL4206335)
Show SMILES COc1ccc(cc1)-n1cc(Cn2nc(c3CN(CCc23)C(=O)Nc2ccccc2)-c2ccccc2)nn1
Show InChI InChI=1S/C29H27N7O2/c1-38-25-14-12-24(13-15-25)35-18-23(31-33-35)19-36-27-16-17-34(29(37)30-22-10-6-3-7-11-22)20-26(27)28(32-36)21-8-4-2-5-9-21/h2-15,18H,16-17,19-20H2,1H3,(H,30,37)
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n/an/a 1.01E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114454
BindingDB Entry DOI: 10.7270/Q2377DTB
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50147733
PNG
(CHEMBL3763165)
Show SMILES Cc1nc2sc3ccccc3n2c1C(=O)NC1CCCCC1
Show InChI InChI=1S/C17H19N3OS/c1-11-15(16(21)19-12-7-3-2-4-8-12)20-13-9-5-6-10-14(13)22-17(20)18-11/h5-6,9-10,12H,2-4,7-8H2,1H3,(H,19,21)
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n/an/a 1.02E+3n/an/an/an/an/an/a



Birla Institute of Technology& Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis pantothenate synthetase using pantoic acid as substrate and beta-alanine as reactant assessed as NAD+ format...

Bioorg Med Chem 24: 1298-307 (2016)


Article DOI: 10.1016/j.bmc.2016.01.059
BindingDB Entry DOI: 10.7270/Q2C82C5B
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50147719
PNG
(CHEMBL3763769)
Show SMILES Cc1nc2sc3ccccc3n2c1C(=O)N\N=C\c1ccc(Br)cc1
Show InChI InChI=1S/C18H13BrN4OS/c1-11-16(17(24)22-20-10-12-6-8-13(19)9-7-12)23-14-4-2-3-5-15(14)25-18(23)21-11/h2-10H,1H3,(H,22,24)/b20-10+
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n/an/a 1.02E+3n/an/an/an/an/an/a



Birla Institute of Technology& Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis pantothenate synthetase using pantoic acid as substrate and beta-alanine as reactant assessed as NAD+ format...

Bioorg Med Chem 24: 1298-307 (2016)


Article DOI: 10.1016/j.bmc.2016.01.059
BindingDB Entry DOI: 10.7270/Q2C82C5B
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50147730
PNG
(CHEMBL3765612)
Show SMILES Cc1nc2sc3ccccc3n2c1C(=O)Nc1ccccc1
Show InChI InChI=1S/C17H13N3OS/c1-11-15(16(21)19-12-7-3-2-4-8-12)20-13-9-5-6-10-14(13)22-17(20)18-11/h2-10H,1H3,(H,19,21)
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n/an/a 1.03E+3n/an/an/an/an/an/a



Birla Institute of Technology& Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis pantothenate synthetase using pantoic acid as substrate and beta-alanine as reactant assessed as NAD+ format...

Bioorg Med Chem 24: 1298-307 (2016)


Article DOI: 10.1016/j.bmc.2016.01.059
BindingDB Entry DOI: 10.7270/Q2C82C5B
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50147727
PNG
(CHEMBL3765386)
Show SMILES Cc1nc2sccn2c1C(=O)NCc1ccccc1
Show InChI InChI=1S/C14H13N3OS/c1-10-12(17-7-8-19-14(17)16-10)13(18)15-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,15,18)
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n/an/a 1.06E+3n/an/an/an/an/an/a



Birla Institute of Technology& Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis pantothenate synthetase using pantoic acid as substrate and beta-alanine as reactant assessed as NAD+ format...

Bioorg Med Chem 24: 1298-307 (2016)


Article DOI: 10.1016/j.bmc.2016.01.059
BindingDB Entry DOI: 10.7270/Q2C82C5B
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50147693
PNG
(CHEMBL3763613)
Show SMILES Cc1nc2sc3ccccc3n2c1C(=O)NNC(=O)c1ccccc1
Show InChI InChI=1S/C18H14N4O2S/c1-11-15(17(24)21-20-16(23)12-7-3-2-4-8-12)22-13-9-5-6-10-14(13)25-18(22)19-11/h2-10H,1H3,(H,20,23)(H,21,24)
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n/an/a 1.10E+3n/an/an/an/an/an/a



Birla Institute of Technology& Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis pantothenate synthetase using pantoic acid as substrate and beta-alanine as reactant assessed as NAD+ format...

Bioorg Med Chem 24: 1298-307 (2016)


Article DOI: 10.1016/j.bmc.2016.01.059
BindingDB Entry DOI: 10.7270/Q2C82C5B
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50139062
PNG
(CHEMBL3752173)
Show SMILES NC(=O)c1c(NC(=O)c2ccc(s2)[N+]([O-])=O)sc2CN(Cc3ccccc3)CCc12
Show InChI InChI=1S/C20H18N4O4S2/c21-18(25)17-13-8-9-23(10-12-4-2-1-3-5-12)11-15(13)30-20(17)22-19(26)14-6-7-16(29-14)24(27)28/h1-7H,8-11H2,(H2,21,25)(H,22,26)
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n/an/a 1.12E+3n/an/an/an/an/an/a



University College of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis pantothenate synthetase

Bioorg Med Chem Lett 26: 836-40 (2016)


Article DOI: 10.1016/j.bmcl.2015.12.083
BindingDB Entry DOI: 10.7270/Q2RB76FV
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50147712
PNG
(CHEMBL3764292)
Show SMILES Cc1nc2sccn2c1C(=O)N\N=C\c1ccc(Br)cc1
Show InChI InChI=1S/C14H11BrN4OS/c1-9-12(19-6-7-21-14(19)17-9)13(20)18-16-8-10-2-4-11(15)5-3-10/h2-8H,1H3,(H,18,20)/b16-8+
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n/an/a 1.20E+3n/an/an/an/an/an/a



Birla Institute of Technology& Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis pantothenate synthetase using pantoic acid as substrate and beta-alanine as reactant assessed as NAD+ format...

Bioorg Med Chem 24: 1298-307 (2016)


Article DOI: 10.1016/j.bmc.2016.01.059
BindingDB Entry DOI: 10.7270/Q2C82C5B
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50147696
PNG
(CHEMBL3763438)
Show SMILES Cc1nc2sccn2c1C(=O)NNC(=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C20H16N4O3S/c1-13-17(24-11-12-28-20(24)21-13)19(26)23-22-18(25)14-7-9-16(10-8-14)27-15-5-3-2-4-6-15/h2-12H,1H3,(H,22,25)(H,23,26)
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n/an/a 1.23E+3n/an/an/an/an/an/a



Birla Institute of Technology& Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis pantothenate synthetase using pantoic acid as substrate and beta-alanine as reactant assessed as NAD+ format...

Bioorg Med Chem 24: 1298-307 (2016)


Article DOI: 10.1016/j.bmc.2016.01.059
BindingDB Entry DOI: 10.7270/Q2C82C5B
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50147690
PNG
(CHEMBL3763254)
Show SMILES Cc1nc2sc3ccccc3n2c1C(=O)NNC(=O)c1cccc2ccccc12
Show InChI InChI=1S/C22H16N4O2S/c1-13-19(26-17-11-4-5-12-18(17)29-22(26)23-13)21(28)25-24-20(27)16-10-6-8-14-7-2-3-9-15(14)16/h2-12H,1H3,(H,24,27)(H,25,28)
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n/an/a 1.39E+3n/an/an/an/an/an/a



Birla Institute of Technology& Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis pantothenate synthetase using pantoic acid as substrate and beta-alanine as reactant assessed as NAD+ format...

Bioorg Med Chem 24: 1298-307 (2016)


Article DOI: 10.1016/j.bmc.2016.01.059
BindingDB Entry DOI: 10.7270/Q2C82C5B
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50147723
PNG
(CHEMBL3764019)
Show SMILES CN(C)c1ccc(\C=N\NC(=O)c2c(C)nc3sc4ccccc4n23)cc1
Show InChI InChI=1S/C20H19N5OS/c1-13-18(25-16-6-4-5-7-17(16)27-20(25)22-13)19(26)23-21-12-14-8-10-15(11-9-14)24(2)3/h4-12H,1-3H3,(H,23,26)/b21-12+
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n/an/a 1.46E+3n/an/an/an/an/an/a



Birla Institute of Technology& Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis pantothenate synthetase using pantoic acid as substrate and beta-alanine as reactant assessed as NAD+ format...

Bioorg Med Chem 24: 1298-307 (2016)


Article DOI: 10.1016/j.bmc.2016.01.059
BindingDB Entry DOI: 10.7270/Q2C82C5B
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM34233
PNG
(2-Phenyl-benzo[d]isoselenazol-3-one | 2-Phenyl-ben...)
Show SMILES O=c1n([se]c2ccccc12)-c1ccccc1
Show InChI InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
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n/an/a 1.56E+3n/an/an/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2006)


BindingDB Entry DOI: 10.7270/Q2TM78HZ
More data for this
Ligand-Target Pair
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