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Compile Data Set for Download or QSAR

Found 276 hits Enz. Inhib. hit(s) with Target = 'Pantothenate synthetase'   
Target
(Institution)
LigandTarget
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
Chain A, Crystal Structure Of A Pantothenate Synthetase, Apo Enzyme In C2 Space Group


(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)

More data for this
Ligand-Target Pair
Chain A, Crystal Structure Of A Pantothenate Synthetase, Apo Enzyme In C2 Space Group


(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)

More data for this
Ligand-Target Pair
Chain A, Crystal Structure Of A Pantothenate Synthetase, Apo Enzyme In C2 Space Group


(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)

More data for this
Ligand-Target Pair
Chain A, Crystal Structure Of A Pantothenate Synthetase, Apo Enzyme In C2 Space Group


(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)

More data for this
Ligand-Target Pair
Chain A, Crystal Structure Of A Pantothenate Synthetase, Apo Enzyme In C2 Space Group


(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)

More data for this
Ligand-Target Pair
Chain A, Crystal Structure Of A Pantothenate Synthetase, Apo Enzyme In C2 Space Group


(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)

More data for this
Ligand-Target Pair
Chain A, Crystal Structure Of A Pantothenate Synthetase, Apo Enzyme In C2 Space Group


(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)

More data for this
Ligand-Target Pair
Chain A, Crystal Structure Of A Pantothenate Synthetase, Apo Enzyme In C2 Space Group


(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)

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 0.5n/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)

More data for this
Ligand-Target Pair
Chain A, Crystal Structure Of A Pantothenate Synthetase, Apo Enzyme In C2 Space Group


(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)

More data for this
Ligand-Target Pair
Chain A, Crystal Structure Of A Pantothenate Synthetase, Apo Enzyme In C2 Space Group


(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)

More data for this
Ligand-Target Pair
Chain A, Crystal Structure Of A Pantothenate Synthetase, Apo Enzyme In C2 Space Group


(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)

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
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


Citation and Details
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
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


Citation and Details
More data for this
Ligand-Target Pair
Chain A, Crystal Structure Of A Pantothenate Synthetase, Apo Enzyme In C2 Space Group


(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)

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
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


Citation and Details
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
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


Citation and Details
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
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


Citation and Details
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
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


Citation and Details
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
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


Citation and Details
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
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


Citation and Details
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
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


Citation and Details
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
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


Citation and Details
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
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


Citation and Details
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)

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
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


Citation and Details
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
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


Citation and Details
More data for this
Ligand-Target Pair
Chain A, Crystal Structure Of A Pantothenate Synthetase, Apo Enzyme In C2 Space Group


(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)

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)

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)

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)

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)

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)

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)

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)

More data for this
Ligand-Target Pair
Chain A, Crystal Structure Of A Pantothenate Synthetase, Apo Enzyme In C2 Space Group


(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)

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)

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)

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)

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)

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)

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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UniChem
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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)

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)

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)

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)

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)

More data for this
Ligand-Target Pair
Chain A, Crystal Structure Of A Pantothenate Synthetase, Apo Enzyme In C2 Space Group


(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)

More data for this
Ligand-Target Pair
Chain A, Crystal Structure Of A Pantothenate Synthetase, Apo Enzyme In C2 Space Group


(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 1.64E+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)

More data for this
Ligand-Target Pair
Chain A, Crystal Structure Of A Pantothenate Synthetase, Apo Enzyme In C2 Space Group


(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 1.72E+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)

More data for this
Ligand-Target Pair
Chain A, Crystal Structure Of A Pantothenate Synthetase, Apo Enzyme In C2 Space Group


(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 1.77E+3n/an/an/an/an/an/a


TBA

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


Citation and Details
More data for this
Ligand-Target Pair
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