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PubMed code 26867485

Compile data set for download or QSAR
Found 32 hits of Enzyme Inhibition Constant Data   
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
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...)		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...)		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...)		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...)		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...)		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...)		BDBM50147728
PNG
(CHEMBL3763965)
Show SMILES Cc1nc2sccn2c1C(=O)NC1CCCCC1
Show InChI InChI=1S/C13H17N3OS/c1-9-11(16-7-8-18-13(16)14-9)12(17)15-10-5-3-2-4-6-10/h7-8,10H,2-6H2,1H3,(H,15,17)
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n/an/a 2.00E+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...)		BDBM50147722
PNG
(CHEMBL3763344)
Show SMILES COc1cc(\C=N\NC(=O)c2c(C)nc3sc4ccccc4n23)cc(OC)c1OC
Show InChI InChI=1S/C21H20N4O4S/c1-12-18(25-14-7-5-6-8-17(14)30-21(25)23-12)20(26)24-22-11-13-9-15(27-2)19(29-4)16(10-13)28-3/h5-11H,1-4H3,(H,24,26)/b22-11+
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n/an/a 2.07E+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...)		BDBM50147731
PNG
(CHEMBL3765655)
Show SMILES CCOc1ccc(NC(=O)c2c(C)nc3sc4ccccc4n23)cc1
Show InChI InChI=1S/C19H17N3O2S/c1-3-24-14-10-8-13(9-11-14)21-18(23)17-12(2)20-19-22(17)15-6-4-5-7-16(15)25-19/h4-11H,3H2,1-2H3,(H,21,23)
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n/an/a 2.10E+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...)		BDBM50147721
PNG
(CHEMBL3765594)
Show SMILES Cc1nc2sc3ccccc3n2c1C(=O)N\N=C\c1ccccc1
Show InChI InChI=1S/C18H14N4OS/c1-12-16(17(23)21-19-11-13-7-3-2-4-8-13)22-14-9-5-6-10-15(14)24-18(22)20-12/h2-11H,1H3,(H,21,23)/b19-11+
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n/an/a 2.15E+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...)		BDBM50147718
PNG
(CHEMBL3763895)
Show SMILES CN(C)c1ccc(\C=N\NC(=O)c2c(C)nc3sccn23)cc1
Show InChI InChI=1S/C16H17N5OS/c1-11-14(21-8-9-23-16(21)18-11)15(22)19-17-10-12-4-6-13(7-5-12)20(2)3/h4-10H,1-3H3,(H,19,22)/b17-10+
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n/an/a 2.50E+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...)		BDBM50147699
PNG
(CHEMBL3764636)
Show SMILES Cc1nc2sc3ccccc3n2c1C(=O)NNC(=O)C1CCCCC1
Show InChI InChI=1S/C18H20N4O2S/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/h5-6,9-10,12H,2-4,7-8H2,1H3,(H,20,23)(H,21,24)
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n/an/a 2.91E+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...)		BDBM50147697
PNG
(CHEMBL3764470)
Show SMILES Cc1nc2sccn2c1C(=O)NNC(=O)c1ccc(C)cc1
Show InChI InChI=1S/C15H14N4O2S/c1-9-3-5-11(6-4-9)13(20)17-18-14(21)12-10(2)16-15-19(12)7-8-22-15/h3-8H,1-2H3,(H,17,20)(H,18,21)
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n/an/a 4.99E+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...)		BDBM50147720
PNG
(CHEMBL3764964)
Show SMILES Cc1nc2sc3ccccc3n2c1C(=O)N\N=C\c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C19H13F3N4OS/c1-11-16(26-14-4-2-3-5-15(14)28-18(26)24-11)17(27)25-23-10-12-6-8-13(9-7-12)19(20,21)22/h2-10H,1H3,(H,25,27)/b23-10+
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n/an/a 5.31E+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...)		BDBM50147698
PNG
(CHEMBL3763961)
Show SMILES Cc1nc2sccn2c1C(=O)NNC(=O)c1ccccc1
Show InChI InChI=1S/C14H12N4O2S/c1-9-11(18-7-8-21-14(18)15-9)13(20)17-16-12(19)10-5-3-2-4-6-10/h2-8H,1H3,(H,16,19)(H,17,20)
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n/an/a 5.31E+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...)		BDBM50147694
PNG
(CHEMBL3764150)
Show SMILES Cc1nc2sccn2c1C(=O)NNC(=O)C1CCCCC1
Show InChI InChI=1S/C14H18N4O2S/c1-9-11(18-7-8-21-14(18)15-9)13(20)17-16-12(19)10-5-3-2-4-6-10/h7-8,10H,2-6H2,1H3,(H,16,19)(H,17,20)
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n/an/a 5.38E+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...)		BDBM50147717
PNG
(CHEMBL3763789)
Show SMILES COc1cc(\C=N\NC(=O)c2c(C)nc3sccn23)cc(OC)c1OC
Show InChI InChI=1S/C17H18N4O4S/c1-10-14(21-5-6-26-17(21)19-10)16(22)20-18-9-11-7-12(23-2)15(25-4)13(8-11)24-3/h5-9H,1-4H3,(H,20,22)/b18-9+
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n/an/a 5.61E+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...)		BDBM50147726
PNG
(CHEMBL3763563)
Show SMILES COc1ccc(NC(=O)c2c(C)nc3sccn23)cc1
Show InChI InChI=1S/C14H13N3O2S/c1-9-12(17-7-8-20-14(17)15-9)13(18)16-10-3-5-11(19-2)6-4-10/h3-8H,1-2H3,(H,16,18)
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n/an/a 5.83E+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...)		BDBM50147692
PNG
(CHEMBL3764695)
Show SMILES Cc1nc2sc3ccccc3n2c1C(=O)NNC(=O)c1ccc(C)cc1
Show InChI InChI=1S/C19H16N4O2S/c1-11-7-9-13(10-8-11)17(24)21-22-18(25)16-12(2)20-19-23(16)14-5-3-4-6-15(14)26-19/h3-10H,1-2H3,(H,21,24)(H,22,25)
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n/an/a 5.83E+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...)		BDBM50336507
PNG
(4-pyridinecarbohydrazide(Isoniazid) | CHEMBL64 | D...)
Show SMILES NNC(=O)c1ccncc1
Show InChI InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)
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n/an/a>2.50E+4n/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...)		BDBM50448407
PNG
(CHEBI:4877 | Ethambutol)
Show SMILES CC[C@@H](CO)NCCN[C@@H](CC)CO |r|
Show InChI InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1
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n/an/a>2.50E+4n/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
* indicates data uncertainty>20%